2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid

C26H28ClN3O3 — CID 66724467

IUPAC2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid
SMILESCn1ccc(C2CCNCC2c2ccc(-c3ccccc3CCNC(=O)O)cc2Cl)cc1=O
InChIInChI=1S/C26H28ClN3O3/c1-30-13-10-19(15-25(30)31)21-9-11-28-16-23(21)22-7-6-18(14-24(22)27)20-5-3-2-4-17(20)8-12-29-26(32)33/h2-7,10,13-15,21,23,28-29H,8-9,11-12,16H2,1H3,(H,32,33)
InChIKeyFKMPIIPWHPURQX-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.38
Rot. Bonds6

About 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid

2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid (PubChem CID 66724467) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid
PubChem CID66724467
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid
SMILESCn1ccc(C2CCNCC2c2ccc(-c3ccccc3CCNC(=O)O)cc2Cl)cc1=O
InChIInChI=1S/C26H28ClN3O3/c1-30-13-10-19(15-25(30)31)21-9-11-28-16-23(21)22-7-6-18(14-24(22)27)20-5-3-2-4-17(20)8-12-29-26(32)33/h2-7,10,13-15,21,23,28-29H,8-9,11-12,16H2,1H3,(H,32,33)
InChIKeyFKMPIIPWHPURQX-UHFFFAOYSA-N
XLogP4.38
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 123446414
N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide
CID 46932800
2-butyl-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
CID 66717550
ethyl N-[2-[3,4-dichloro-5-[[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carbonyl]amino]methyl]phenyl]ethyl]carbamate
CID 77496585
(3R,4S)-N-[(1-benzyl-4-methylindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170874
(4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 70953089
(3R,4S)-N-[(1-benzylindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170861
tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
CID 66724315
(3R)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170889
N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062226
N-cyclopropyl-N-[[2,3-dichloro-5-(2-cyanoethyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062031
(3R)-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 58170916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid (CID 66724467) is 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid is Cn1ccc(C2CCNCC2c2ccc(-c3ccccc3CCNC(=O)O)cc2Cl)cc1=O.
What is the InChIKey of 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid?
The InChIKey is FKMPIIPWHPURQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-30-13-10-19(15-25(30)31)21-9-11-28-16-23(21)22-7-6-18(14-24(22)27)20-5-3-2-4-17(20)8-12-29-26(32)33/h2-7,10,13-15,21,23,28-29H,8-9,11-12,16H2,1H3,(H,32,33).
What are the key properties of 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid?
2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid has a molecular weight of 465.98 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-[4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 66724467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).