tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride

C52H68Cl4F3N9O4 — CID 157224096

IUPACtert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](Nc2ccc3ccccc3n2)C1.Cl.Cl.Cl.Clc1ccc2ccccc2n1.F[C@@H]1CCNC[C@@H]1Nc1ccc2ccccc2n1
InChIInChI=1S/C19H24FN3O2.C14H16FN3.C10H19FN2O2.C9H6ClN.3ClH/c1-19(2,3)25-18(24)23-11-10-14(20)16(12-23)22-17-9-8-13-6-4-5-7-15(13)21-17;15-11-7-8-16-9-13(11)18-14-6-5-10-3-1-2-4-12(10)17-14;1-10(2,3)15-9(14)13-5-4-7(11)8(12)6-13;10-9-6-5-7-3-1-2-4-8(7)11-9;;;/h4-9,14,16H,10-12H2,1-3H3,(H,21,22);1-6,11,13,16H,7-9H2,(H,17,18);7-8H,4-6,12H2,1-3H3;1-6H;3*1H/t14-,16+;11-,13+;7-,8+;;;;/m111..../s1
InChIKeySJOAZWUTQOPFCV-ROUXOEOPSA-N
MW1081.98 g/mol
LogP11.79
Rot. Bonds4

About tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride

tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride (PubChem CID 157224096) has the molecular formula C52H68Cl4F3N9O4 and a molecular weight of 1081.98 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride
PubChem CID157224096
Molecular FormulaC52H68Cl4F3N9O4
Molecular Weight1081.98 g/mol
Exact Mass1079.41
IUPAC Nametert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](Nc2ccc3ccccc3n2)C1.Cl.Cl.Cl.Clc1ccc2ccccc2n1.F[C@@H]1CCNC[C@@H]1Nc1ccc2ccccc2n1
InChIInChI=1S/C19H24FN3O2.C14H16FN3.C10H19FN2O2.C9H6ClN.3ClH/c1-19(2,3)25-18(24)23-11-10-14(20)16(12-23)22-17-9-8-13-6-4-5-7-15(13)21-17;15-11-7-8-16-9-13(11)18-14-6-5-10-3-1-2-4-12(10)17-14;1-10(2,3)15-9(14)13-5-4-7(11)8(12)6-13;10-9-6-5-7-3-1-2-4-8(7)11-9;;;/h4-9,14,16H,10-12H2,1-3H3,(H,21,22);1-6,11,13,16H,7-9H2,(H,17,18);7-8H,4-6,12H2,1-3H3;1-6H;3*1H/t14-,16+;11-,13+;7-,8+;;;;/m111..../s1
InChIKeySJOAZWUTQOPFCV-ROUXOEOPSA-N
XLogP11.79
TPSA159.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.98
LogP ≤ 511.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-tert-Butoxycarbonylamino-7-chloro-4-[4-(4-fluorophenylaminocarbonyl)piperazin-1-yl]quinoline
CID 21101591
Tert-butyl 4-[[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate
CID 67270739
Tert-butyl 4-[[8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]amino]piperidine-1-carboxylate
CID 67271170
Tert-butyl 4-[7-chloro-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]quinolin-4-yl]piperazine-1-carboxylate
CID 86591807
[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
CID 88919523
1-[2-Chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
CID 90746355
Butyl 4-[7-chloro-2-[2-(4-fluorophenyl)ethylamino]quinolin-3-yl]piperazine-1-carboxylate
CID 140042323
Tert-butyl 4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate
CID 146235651
tert-butyl (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylate
CID 146235653
tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254402
Tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
CID 157408688
Tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate;4-chloro-5,7-difluoro-3-methyl-2-piperazin-1-ylquinoline;2,2,2-trifluoroacetic acid
CID 157822595

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride?
The IUPAC name of tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride (CID 157224096) is tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride.
What is the SMILES notation for tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride?
The canonical SMILES for tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride is CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](Nc2ccc3ccccc3n2)C1.Cl.Cl.Cl.Clc1ccc2ccccc2n1.F[C@@H]1CCNC[C@@H]1Nc1ccc2ccccc2n1.
What is the InChIKey of tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride?
The InChIKey is SJOAZWUTQOPFCV-ROUXOEOPSA-N. The full InChI is InChI=1S/C19H24FN3O2.C14H16FN3.C10H19FN2O2.C9H6ClN.3ClH/c1-19(2,3)25-18(24)23-11-10-14(20)16(12-23)22-17-9-8-13-6-4-5-7-15(13)21-17;15-11-7-8-16-9-13(11)18-14-6-5-10-3-1-2-4-12(10)17-14;1-10(2,3)15-9(14)13-5-4-7(11)8(12)6-13;10-9-6-5-7-3-1-2-4-8(7)11-9;;;/h4-9,14,16H,10-12H2,1-3H3,(H,21,22);1-6,11,13,16H,7-9H2,(H,17,18);7-8H,4-6,12H2,1-3H3;1-6H;3*1H/t14-,16+;11-,13+;7-,8+;;;;/m111..../s1.
What are the key properties of tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride?
tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride has a molecular weight of 1081.98 g/mol, XLogP of 11.79, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-amino-4-fluoropiperidine-1-carboxylate;tert-butyl (3S,4R)-4-fluoro-3-(quinolin-2-ylamino)piperidine-1-carboxylate;2-chloroquinoline;N-[(3S,4R)-4-fluoropiperidin-3-yl]quinolin-2-amine;trihydrochloride is sourced from PubChem (CID 157224096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).