9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate

C35H31ClF3N3O3 — CID 153445309

IUPAC9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate
SMILESNC(C(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(F)C1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H31ClF3N3O3/c36-24-15-11-22(12-16-24)21-9-13-23(14-10-21)35(38,39)32(40)33(43)42-18-17-31(30(37)19-42)41-34(44)45-20-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-16,29-32H,17-20,40H2,(H,41,44)
InChIKeyGMLPDPNFAOZVAS-UHFFFAOYSA-N
MW634.10 g/mol
LogP6.90
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 153445309) has the molecular formula C35H31ClF3N3O3 and a molecular weight of 634.10 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate
PubChem CID153445309
Molecular FormulaC35H31ClF3N3O3
Molecular Weight634.10 g/mol
Exact Mass633.20
IUPAC Name9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate
SMILESNC(C(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(F)C1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H31ClF3N3O3/c36-24-15-11-22(12-16-24)21-9-13-23(14-10-21)35(38,39)32(40)33(43)42-18-17-31(30(37)19-42)41-34(44)45-20-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-16,29-32H,17-20,40H2,(H,41,44)
InChIKeyGMLPDPNFAOZVAS-UHFFFAOYSA-N
XLogP6.90
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.10
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluoro-3-phenylpropanoic acid
CID 15736060
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
9H-fluoren-9-ylmethyl N-(1-propanoylpyrrolidin-3-yl)carbamate
CID 71079728
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 23397551
9H-fluoren-9-ylmethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130689635
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178199270
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 178196331
1-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylic acid
CID 22145281

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate (CID 153445309) is 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate is NC(C(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(F)C1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is GMLPDPNFAOZVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF3N3O3/c36-24-15-11-22(12-16-24)21-9-13-23(14-10-21)35(38,39)32(40)33(43)42-18-17-31(30(37)19-42)41-34(44)45-20-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-16,29-32H,17-20,40H2,(H,41,44).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 634.10 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-[2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanoyl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 153445309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).