(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide

C21H24ClF2NO3 — CID 9482424

IUPAC(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide
SMILESCOc1cc(CCNC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)ccc1OC(F)F
InChIInChI=1S/C21H24ClF2NO3/c1-13(2)19(15-5-7-16(22)8-6-15)20(26)25-11-10-14-4-9-17(28-21(23)24)18(12-14)27-3/h4-9,12-13,19,21H,10-11H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyMVIFFBZFHJCKNF-IBGZPJMESA-N
MW411.88 g/mol
LogP5.05
Rot. Bonds9

About (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide

(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide (PubChem CID 9482424) has the molecular formula C21H24ClF2NO3 and a molecular weight of 411.88 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide
PubChem CID9482424
Molecular FormulaC21H24ClF2NO3
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Name(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide
SMILESCOc1cc(CCNC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)ccc1OC(F)F
InChIInChI=1S/C21H24ClF2NO3/c1-13(2)19(15-5-7-16(22)8-6-15)20(26)25-11-10-14-4-9-17(28-21(23)24)18(12-14)27-3/h4-9,12-13,19,21H,10-11H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyMVIFFBZFHJCKNF-IBGZPJMESA-N
XLogP5.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
(2R)-2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 51532938
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]butanamide
CID 142673521
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9217161
1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
CID 8528872
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 24629688
(2R)-2-(2,4-dichlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2164093
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 41424799
(2S)-3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 142673407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide (CID 9482424) is (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide is COc1cc(CCNC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)ccc1OC(F)F.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide?
The InChIKey is MVIFFBZFHJCKNF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClF2NO3/c1-13(2)19(15-5-7-16(22)8-6-15)20(26)25-11-10-14-4-9-17(28-21(23)24)18(12-14)27-3/h4-9,12-13,19,21H,10-11H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide?
(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide has a molecular weight of 411.88 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide is sourced from PubChem (CID 9482424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).