carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide

C25H27ClF3NO4 — CID 118091026

IUPACcarbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
SMILESC[C@H]([C@H](C(=O)Nc1cc(CC2CC2)ccc1C1CC1)c1ccc(Cl)cc1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C24H25ClF3NO.CH2O3/c1-14(24(26,27)28)22(18-7-9-19(25)10-8-18)23(30)29-21-13-16(12-15-2-3-15)4-11-20(21)17-5-6-17;2-1(3)4/h4,7-11,13-15,17,22H,2-3,5-6,12H2,1H3,(H,29,30);(H2,2,3,4)/t14-,22+;/m1./s1
InChIKeyWZKHDEUIBRXLMH-BEDGILRFSA-N
MW497.94 g/mol
LogP7.31
Rot. Bonds7

About carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide

carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide (PubChem CID 118091026) has the molecular formula C25H27ClF3NO4 and a molecular weight of 497.94 g/mol. Its IUPAC name is carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide.

Molecular Properties

Compound Namecarbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
PubChem CID118091026
Molecular FormulaC25H27ClF3NO4
Molecular Weight497.94 g/mol
Exact Mass497.16
IUPAC Namecarbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
SMILESC[C@H]([C@H](C(=O)Nc1cc(CC2CC2)ccc1C1CC1)c1ccc(Cl)cc1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C24H25ClF3NO.CH2O3/c1-14(24(26,27)28)22(18-7-9-19(25)10-8-18)23(30)29-21-13-16(12-15-2-3-15)4-11-20(21)17-5-6-17;2-1(3)4/h4,7-11,13-15,17,22H,2-3,5-6,12H2,1H3,(H,29,30);(H2,2,3,4)/t14-,22+;/m1./s1
InChIKeyWZKHDEUIBRXLMH-BEDGILRFSA-N
XLogP7.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091031
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091020
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
N-[3-(cyclopropylmethyl)phenyl]-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 67957766
carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide
CID 68745685
carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide
CID 118091065
carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091082
3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylidenepropanoic acid
CID 142599839
(2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid
CID 159145302
2-[3-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148305
2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148302

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide?
The IUPAC name of carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide (CID 118091026) is carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide.
What is the SMILES notation for carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide?
The canonical SMILES for carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide is C[C@H]([C@H](C(=O)Nc1cc(CC2CC2)ccc1C1CC1)c1ccc(Cl)cc1)C(F)(F)F.O=C(O)O.
What is the InChIKey of carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide?
The InChIKey is WZKHDEUIBRXLMH-BEDGILRFSA-N. The full InChI is InChI=1S/C24H25ClF3NO.CH2O3/c1-14(24(26,27)28)22(18-7-9-19(25)10-8-18)23(30)29-21-13-16(12-15-2-3-15)4-11-20(21)17-5-6-17;2-1(3)4/h4,7-11,13-15,17,22H,2-3,5-6,12H2,1H3,(H,29,30);(H2,2,3,4)/t14-,22+;/m1./s1.
What are the key properties of carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide?
carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide has a molecular weight of 497.94 g/mol, XLogP of 7.31, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide is sourced from PubChem (CID 118091026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).