N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide

C29H29ClF2N2O3 — CID 135306696

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
SMILESCC(O)C(F)(F)c1ccc(CC(=O)Nc2ccc(C(=O)N(C)C(c3ccc(Cl)cc3)C3CC3)cc2)cc1
InChIInChI=1S/C29H29ClF2N2O3/c1-18(35)29(31,32)23-11-3-19(4-12-23)17-26(36)33-25-15-9-22(10-16-25)28(37)34(2)27(20-5-6-20)21-7-13-24(30)14-8-21/h3-4,7-16,18,20,27,35H,5-6,17H2,1-2H3,(H,33,36)
InChIKeyUZCVWMVEVKCIQH-UHFFFAOYSA-N
MW527.01 g/mol
LogP6.22
Rot. Bonds9

About N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide

N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide (PubChem CID 135306696) has the molecular formula C29H29ClF2N2O3 and a molecular weight of 527.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
PubChem CID135306696
Molecular FormulaC29H29ClF2N2O3
Molecular Weight527.01 g/mol
Exact Mass526.18
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
SMILESCC(O)C(F)(F)c1ccc(CC(=O)Nc2ccc(C(=O)N(C)C(c3ccc(Cl)cc3)C3CC3)cc2)cc1
InChIInChI=1S/C29H29ClF2N2O3/c1-18(35)29(31,32)23-11-3-19(4-12-23)17-26(36)33-25-15-9-22(10-16-25)28(37)34(2)27(20-5-6-20)21-7-13-24(30)14-8-21/h3-4,7-16,18,20,27,35H,5-6,17H2,1-2H3,(H,33,36)
InChIKeyUZCVWMVEVKCIQH-UHFFFAOYSA-N
XLogP6.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.01
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide with MolForge

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Related Compounds

4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-(2-fluoro-5-methylphenyl)-N-methylbenzamide
CID 126649580
N-(2-chloro-6-methylphenyl)-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide
CID 135306708
4-[[2-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]acetyl]amino]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 135306711
N-(4-chloro-2-methylphenyl)-4-[3-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-2-oxopropyl]-N-methylbenzamide
CID 158434636
2-(4-acetamidophenyl)-N-[(4-chlorophenyl)-cyclopropylmethyl]acetamide
CID 78806157
4-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887548
N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 130297341
4-[3-[4-[(2S)-1,1-difluoro-2-hydroxypropyl]phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 157103639
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
2-(4-chlorophenyl)-N-[4-(2-methylpropylamino)phenyl]acetamide
CID 112980356
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
4-[[2-(4-chlorophenyl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427432

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide (CID 135306696) is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide is CC(O)C(F)(F)c1ccc(CC(=O)Nc2ccc(C(=O)N(C)C(c3ccc(Cl)cc3)C3CC3)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide?
The InChIKey is UZCVWMVEVKCIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N2O3/c1-18(35)29(31,32)23-11-3-19(4-12-23)17-26(36)33-25-15-9-22(10-16-25)28(37)34(2)27(20-5-6-20)21-7-13-24(30)14-8-21/h3-4,7-16,18,20,27,35H,5-6,17H2,1-2H3,(H,33,36).
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide?
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide has a molecular weight of 527.01 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-[[2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 135306696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).