cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C28H32ClN5O3 — CID 58302981

IUPACcyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC1CC1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN5O3/c1-32(28(36)37-18-19-2-3-19)25-17-34(16-24(25)21-5-7-23(29)8-6-21)27(35)22-10-12-33(13-11-22)26-9-4-20(14-30)15-31-26/h4-9,15,19,22,24-25H,2-3,10-13,16-18H2,1H3/t24-,25+/m0/s1
InChIKeyHDLUNMYGANTDFY-LOSJGSFVSA-N
MW522.05 g/mol
LogP4.30
Rot. Bonds6

About cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58302981) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namecyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58302981
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC Namecyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC1CC1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN5O3/c1-32(28(36)37-18-19-2-3-19)25-17-34(16-24(25)21-5-7-23(29)8-6-21)27(35)22-10-12-33(13-11-22)26-9-4-20(14-30)15-31-26/h4-9,15,19,22,24-25H,2-3,10-13,16-18H2,1H3/t24-,25+/m0/s1
InChIKeyHDLUNMYGANTDFY-LOSJGSFVSA-N
XLogP4.30
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303020
4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753203
(1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 163847922
(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988570
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123911998
6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 67233823
6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 46870980
[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123411792
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753358
6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 75238490
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989273
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303102

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58302981) is cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCC1CC1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is HDLUNMYGANTDFY-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-32(28(36)37-18-19-2-3-19)25-17-34(16-24(25)21-5-7-23(29)8-6-21)27(35)22-10-12-33(13-11-22)26-9-4-20(14-30)15-31-26/h4-9,15,19,22,24-25H,2-3,10-13,16-18H2,1H3/t24-,25+/m0/s1.
What are the key properties of cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 522.05 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58302981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).