N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide

C22H18ClF9N2O2 — CID 125498493

IUPACN-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(NC[C@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1Cl)C1CC1
InChIInChI=1S/C22H18ClF9N2O2/c23-17-8-16(4-3-12(17)9-33-18(35)11-1-2-11)34-10-19(36,22(30,31)32)13-5-14(20(24,25)26)7-15(6-13)21(27,28)29/h3-8,11,34,36H,1-2,9-10H2,(H,33,35)/t19-/m0/s1
InChIKeyLFANMBQGCUZCDR-IBGZPJMESA-N
MW548.83 g/mol
LogP6.27
Rot. Bonds7

About N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide

N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide (PubChem CID 125498493) has the molecular formula C22H18ClF9N2O2 and a molecular weight of 548.83 g/mol. Its IUPAC name is N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
PubChem CID125498493
Molecular FormulaC22H18ClF9N2O2
Molecular Weight548.83 g/mol
Exact Mass548.09
IUPAC NameN-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(NC[C@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1Cl)C1CC1
InChIInChI=1S/C22H18ClF9N2O2/c23-17-8-16(4-3-12(17)9-33-18(35)11-1-2-11)34-10-19(36,22(30,31)32)13-5-14(20(24,25)26)7-15(6-13)21(27,28)29/h3-8,11,34,36H,1-2,9-10H2,(H,33,35)/t19-/m0/s1
InChIKeyLFANMBQGCUZCDR-IBGZPJMESA-N
XLogP6.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.83
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide
CID 125498032
(3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide
CID 125498443
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
CID 125498189
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
CID 125497846
N-[[4-[[(2S)-2-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
CID 125498377
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea
CID 125498031
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
CID 125498609
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498523
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498524
tert-butyl N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 125497621
tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 125497615
N-[(1R)-5-[[(2S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 125498389

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide (CID 125498493) is N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(NC[C@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1Cl)C1CC1.
What is the InChIKey of N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide?
The InChIKey is LFANMBQGCUZCDR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClF9N2O2/c23-17-8-16(4-3-12(17)9-33-18(35)11-1-2-11)34-10-19(36,22(30,31)32)13-5-14(20(24,25)26)7-15(6-13)21(27,28)29/h3-8,11,34,36H,1-2,9-10H2,(H,33,35)/t19-/m0/s1.
What are the key properties of N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide?
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide has a molecular weight of 548.83 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 125498493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).