[(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid

C28H36ClN5O4 — CID 90185592

IUPAC[(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(=O)NC(C)(C)C)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN5O4/c1-28(2,3)31-25(35)20-7-10-24(30-15-20)33-13-11-19(12-14-33)26(36)34-16-22(18-5-8-21(29)9-6-18)23(17-34)32(4)27(37)38/h5-10,15,19,22-23H,11-14,16-17H2,1-4H3,(H,31,35)(H,37,38)/t22-,23+/m0/s1
InChIKeyBVKJZCQXTJHYSF-XZOQPEGZSA-N
MW542.08 g/mol
LogP4.08
Rot. Bonds5

About [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 90185592) has the molecular formula C28H36ClN5O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID90185592
Molecular FormulaC28H36ClN5O4
Molecular Weight542.08 g/mol
Exact Mass541.25
IUPAC Name[(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(=O)NC(C)(C)C)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN5O4/c1-28(2,3)31-25(35)20-7-10-24(30-15-20)33-13-11-19(12-14-33)26(36)34-16-22(18-5-8-21(29)9-6-18)23(17-34)32(4)27(37)38/h5-10,15,19,22-23H,11-14,16-17H2,1-4H3,(H,31,35)(H,37,38)/t22-,23+/m0/s1
InChIKeyBVKJZCQXTJHYSF-XZOQPEGZSA-N
XLogP4.08
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123614814
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185271
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123737498
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123911998
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753358
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
cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302981
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303102
(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988570
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-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244731

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid (CID 90185592) is [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(=O)NC(C)(C)C)cn3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is BVKJZCQXTJHYSF-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H36ClN5O4/c1-28(2,3)31-25(35)20-7-10-24(30-15-20)33-13-11-19(12-14-33)26(36)34-16-22(18-5-8-21(29)9-6-18)23(17-34)32(4)27(37)38/h5-10,15,19,22-23H,11-14,16-17H2,1-4H3,(H,31,35)(H,37,38)/t22-,23+/m0/s1.
What are the key properties of [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 542.08 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 90185592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).