N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide

C25H35ClFN3O4 — CID 138626778

IUPACN-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide
SMILESCC(C)(O)CCC1CCNC(C(=O)NC23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)C1
InChIInChI=1S/C25H35ClFN3O4/c1-24(2,33)7-5-15-6-8-28-20(9-15)23(32)30-25-11-16(12-25)21(13-25)29-22(31)14-34-17-3-4-18(26)19(27)10-17/h3-4,10,15-16,20-21,28,33H,5-9,11-14H2,1-2H3,(H,29,31)(H,30,32)/t15?,16?,20?,21-,25?/m0/s1
InChIKeyQQXUTVGWQLXSIL-SWUSQPKISA-N
MW496.02 g/mol
LogP2.93
Rot. Bonds9

About N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide

N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide (PubChem CID 138626778) has the molecular formula C25H35ClFN3O4 and a molecular weight of 496.02 g/mol. Its IUPAC name is N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide
PubChem CID138626778
Molecular FormulaC25H35ClFN3O4
Molecular Weight496.02 g/mol
Exact Mass495.23
IUPAC NameN-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide
SMILESCC(C)(O)CCC1CCNC(C(=O)NC23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)C1
InChIInChI=1S/C25H35ClFN3O4/c1-24(2,33)7-5-15-6-8-28-20(9-15)23(32)30-25-11-16(12-25)21(13-25)29-22(31)14-34-17-3-4-18(26)19(27)10-17/h3-4,10,15-16,20-21,28,33H,5-9,11-14H2,1-2H3,(H,29,31)(H,30,32)/t15?,16?,20?,21-,25?/m0/s1
InChIKeyQQXUTVGWQLXSIL-SWUSQPKISA-N
XLogP2.93
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide
CID 138626746
4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide
CID 142586348
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-phenylpiperidine-2-carboxamide
CID 138626630
2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
7-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155260084
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-methoxypyridine-3-carboxamide
CID 138627058
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-fluoropiperidine-2-carboxamide
CID 138626964
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(hydroxymethyl)piperidine-4-carboxamide
CID 138626710
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide?
The IUPAC name of N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide (CID 138626778) is N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide?
The canonical SMILES for N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide is CC(C)(O)CCC1CCNC(C(=O)NC23CC(C2)[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)C3)C1.
What is the InChIKey of N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide?
The InChIKey is QQXUTVGWQLXSIL-SWUSQPKISA-N. The full InChI is InChI=1S/C25H35ClFN3O4/c1-24(2,33)7-5-15-6-8-28-20(9-15)23(32)30-25-11-16(12-25)21(13-25)29-22(31)14-34-17-3-4-18(26)19(27)10-17/h3-4,10,15-16,20-21,28,33H,5-9,11-14H2,1-2H3,(H,29,31)(H,30,32)/t15?,16?,20?,21-,25?/m0/s1.
What are the key properties of N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide?
N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide has a molecular weight of 496.02 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide is sourced from PubChem (CID 138626778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).