[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid

C28H31F9N2O3 — CID 87637910

IUPAC[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
SMILESCO[C@H](c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](NC(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C28H31F9N2O3/c1-15(23(39-25(40)41)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37)38-14-18-12-19(26(29,30)31)8-9-22(18)24(42-2)16-6-4-3-5-7-16/h8-13,15-16,23-24,38-39H,3-7,14H2,1-2H3,(H,40,41)/t15-,23-,24-/m0/s1
InChIKeyYLIHCNCTGGWPDA-MRDSIPGCSA-N
MW614.55 g/mol
LogP8.50
Rot. Bonds9

About [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid (PubChem CID 87637910) has the molecular formula C28H31F9N2O3 and a molecular weight of 614.55 g/mol. Its IUPAC name is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
PubChem CID87637910
Molecular FormulaC28H31F9N2O3
Molecular Weight614.55 g/mol
Exact Mass614.22
IUPAC Name[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
SMILESCO[C@H](c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](NC(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C28H31F9N2O3/c1-15(23(39-25(40)41)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37)38-14-18-12-19(26(29,30)31)8-9-22(18)24(42-2)16-6-4-3-5-7-16/h8-13,15-16,23-24,38-39H,3-7,14H2,1-2H3,(H,40,41)/t15-,23-,24-/m0/s1
InChIKeyYLIHCNCTGGWPDA-MRDSIPGCSA-N
XLogP8.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 143769459
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide
CID 86615050
2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)benzaldehyde
CID 58968699
(4R,5S)-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 89199049
2-amino-1-[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]propan-1-ol
CID 68852821
(4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 89199047
1-cyclohexyl-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102753668
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740
methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate
CID 174374228
[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 87601818
(4R,5R)-5-[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 71024936
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The IUPAC name of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid (CID 87637910) is [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid.
What is the SMILES notation for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The canonical SMILES for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid is CO[C@H](c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](NC(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
The InChIKey is YLIHCNCTGGWPDA-MRDSIPGCSA-N. The full InChI is InChI=1S/C28H31F9N2O3/c1-15(23(39-25(40)41)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37)38-14-18-12-19(26(29,30)31)8-9-22(18)24(42-2)16-6-4-3-5-7-16/h8-13,15-16,23-24,38-39H,3-7,14H2,1-2H3,(H,40,41)/t15-,23-,24-/m0/s1.
What are the key properties of [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid?
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid has a molecular weight of 614.55 g/mol, XLogP of 8.50, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid is sourced from PubChem (CID 87637910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).