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

C22H20Cl2F5NO4 — CID 118091020

IUPACcarbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
SMILESC[C@H]([C@H](C(=O)Nc1cc(CC2CC2(F)F)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C21H18Cl2F5NO.CH2O3/c1-11(21(26,27)28)18(13-3-5-15(22)6-4-13)19(30)29-17-9-12(2-7-16(17)23)8-14-10-20(14,24)25;2-1(3)4/h2-7,9,11,14,18H,8,10H2,1H3,(H,29,30);(H2,2,3,4)/t11-,14?,18+;/m1./s1
InChIKeyGYGRVQJRPNYCDI-RTSCGTKQSA-N
MW528.30 g/mol
LogP7.33
Rot. Bonds6

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

carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide (PubChem CID 118091020) has the molecular formula C22H20Cl2F5NO4 and a molecular weight of 528.30 g/mol. Its IUPAC name is carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide.

Molecular Properties

Compound Namecarbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
PubChem CID118091020
Molecular FormulaC22H20Cl2F5NO4
Molecular Weight528.30 g/mol
Exact Mass527.07
IUPAC Namecarbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
SMILESC[C@H]([C@H](C(=O)Nc1cc(CC2CC2(F)F)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.O=C(O)O
InChIInChI=1S/C21H18Cl2F5NO.CH2O3/c1-11(21(26,27)28)18(13-3-5-15(22)6-4-13)19(30)29-17-9-12(2-7-16(17)23)8-14-10-20(14,24)25;2-1(3)4/h2-7,9,11,14,18H,8,10H2,1H3,(H,29,30);(H2,2,3,4)/t11-,14?,18+;/m1./s1
InChIKeyGYGRVQJRPNYCDI-RTSCGTKQSA-N
XLogP7.33
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.30
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
CID 118091026
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
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
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
(2S,3R)-N-[5-[(1-tert-butylcyclopropyl)-ethoxymethyl]-2-chlorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 123377365
3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,4-dimethylpentanoic acid
CID 77142881
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
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
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide?
The IUPAC name of carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide (CID 118091020) is carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide.
What is the SMILES notation for carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide?
The canonical SMILES for carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide is C[C@H]([C@H](C(=O)Nc1cc(CC2CC2(F)F)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.O=C(O)O.
What is the InChIKey of carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide?
The InChIKey is GYGRVQJRPNYCDI-RTSCGTKQSA-N. The full InChI is InChI=1S/C21H18Cl2F5NO.CH2O3/c1-11(21(26,27)28)18(13-3-5-15(22)6-4-13)19(30)29-17-9-12(2-7-16(17)23)8-14-10-20(14,24)25;2-1(3)4/h2-7,9,11,14,18H,8,10H2,1H3,(H,29,30);(H2,2,3,4)/t11-,14?,18+;/m1./s1.
What are the key properties of carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide?
carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide has a molecular weight of 528.30 g/mol, XLogP of 7.33, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(2S,3R)-N-[2-chloro-5-[(2,2-difluorocyclopropyl)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide is sourced from PubChem (CID 118091020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).