[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

C24H27ClF2N4O3 — CID 123994500

IUPAC[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCCCN2c2ccc(F)cn2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H27ClF2N4O3/c1-2-30(24(33)34)21-14-29(13-17(21)15-6-8-18(25)19(27)11-15)23(32)20-5-3-4-10-31(20)22-9-7-16(26)12-28-22/h6-9,11-12,17,20-21H,2-5,10,13-14H2,1H3,(H,33,34)/t17-,20?,21+/m0/s1
InChIKeyWBAJQMSQTBFPSP-ADFYKPTQSA-N
MW492.95 g/mol
LogP4.37
Rot. Bonds5

About [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123994500) has the molecular formula C24H27ClF2N4O3 and a molecular weight of 492.95 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID123994500
Molecular FormulaC24H27ClF2N4O3
Molecular Weight492.95 g/mol
Exact Mass492.17
IUPAC Name[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCCCN2c2ccc(F)cn2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H27ClF2N4O3/c1-2-30(24(33)34)21-14-29(13-17(21)15-6-8-18(25)19(27)11-15)23(32)20-5-3-4-10-31(20)22-9-7-16(26)12-28-22/h6-9,11-12,17,20-21H,2-5,10,13-14H2,1H3,(H,33,34)/t17-,20?,21+/m0/s1
InChIKeyWBAJQMSQTBFPSP-ADFYKPTQSA-N
XLogP4.37
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123780917
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123720500
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123666645
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53247362
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989273
[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123411792
[(3R,4S)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123135934
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123911998
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123737498
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 163761691
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989661

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 123994500) is [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1CN(C(=O)C2CCCCN2c2ccc(F)cn2)C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is WBAJQMSQTBFPSP-ADFYKPTQSA-N. The full InChI is InChI=1S/C24H27ClF2N4O3/c1-2-30(24(33)34)21-14-29(13-17(21)15-6-8-18(25)19(27)11-15)23(32)20-5-3-4-10-31(20)22-9-7-16(26)12-28-22/h6-9,11-12,17,20-21H,2-5,10,13-14H2,1H3,(H,33,34)/t17-,20?,21+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 492.95 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-2-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123994500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).