tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate

C35H44F3N5O3 — CID 158693632

IUPACtert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C35H44F3N5O3/c1-34(2,3)46-33(45)43-18-11-24(12-19-43)20-32(44)25-8-9-26(28(21-25)35(36,37)38)31-22-30(27-23-39-14-10-29(27)41-31)40-13-7-17-42-15-5-4-6-16-42/h8-10,14,21-24H,4-7,11-13,15-20H2,1-3H3,(H,40,41)
InChIKeyGWWATXZBQSLECK-UHFFFAOYSA-N
MW639.76 g/mol
LogP7.82
Rot. Bonds9

About tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate (PubChem CID 158693632) has the molecular formula C35H44F3N5O3 and a molecular weight of 639.76 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
PubChem CID158693632
Molecular FormulaC35H44F3N5O3
Molecular Weight639.76 g/mol
Exact Mass639.34
IUPAC Nametert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C35H44F3N5O3/c1-34(2,3)46-33(45)43-18-11-24(12-19-43)20-32(44)25-8-9-26(28(21-25)35(36,37)38)31-22-30(27-23-39-14-10-29(27)41-31)40-13-7-17-42-15-5-4-6-16-42/h8-10,14,21-24H,4-7,11-13,15-20H2,1-3H3,(H,40,41)
InChIKeyGWWATXZBQSLECK-UHFFFAOYSA-N
XLogP7.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492947
4-[2-methyl-4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53308042
1-[4-[4-(4-Methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 49781042
N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 56673417
Tert-butyl {[trans-4-({[(2-pyridin-4-ylquinolin-4-yl)carbonyl]amino}methyl)cyclohexyl]methyl}-carbamate
CID 56683037
Tert-butyl 4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
CID 146403421
tert-butyl N-[3-[[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-methylamino]propyl]carbamate
CID 161592333
tert-butyl N-[3-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazin-1-yl]propyl]carbamate
CID 163568968
N-propan-2-yl-4-[[1-[1-(quinoline-4-carbonyl)piperidin-4-yl]piperidin-4-yl]methyl]benzamide
CID 44296022
N-[4-(4-naphthalen-1-ylpiperidin-1-yl)butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 44532640
(3,5-Dimethyl-phenyl)-[(2R,4S)-4-[(quinolin-4-ylmethyl)-amino]-2-(4-trifluoromethyl-benzyl)-piperidin-1-yl]-methanone
CID 44333708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate (CID 158693632) is tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
The InChIKey is GWWATXZBQSLECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N5O3/c1-34(2,3)46-33(45)43-18-11-24(12-19-43)20-32(44)25-8-9-26(28(21-25)35(36,37)38)31-22-30(27-23-39-14-10-29(27)41-31)40-13-7-17-42-15-5-4-6-16-42/h8-10,14,21-24H,4-7,11-13,15-20H2,1-3H3,(H,40,41).
What are the key properties of tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 639.76 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 158693632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).