trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide

C28H32F6N2O — CID 44573538

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc3C2)C1
InChIInChI=1S/C28H32F6N2O/c1-17(2)26(10-9-24(15-26)36-23-8-7-19-5-3-4-6-20(19)13-23)25(37)35-16-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h3-6,11-12,14,17,23-24,36H,7-10,13,15-16H2,1-2H3,(H,35,37)/t23?,24-,26+/m1/s1
InChIKeyQOFTUMGVBJWMAB-NUJYYHISSA-N
MW526.57 g/mol
LogP6.68
Rot. Bonds6

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide (PubChem CID 44573538) has the molecular formula C28H32F6N2O and a molecular weight of 526.57 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide
PubChem CID44573538
Molecular FormulaC28H32F6N2O
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc3C2)C1
InChIInChI=1S/C28H32F6N2O/c1-17(2)26(10-9-24(15-26)36-23-8-7-19-5-3-4-6-20(19)13-23)25(37)35-16-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h3-6,11-12,14,17,23-24,36H,7-10,13,15-16H2,1-2H3,(H,35,37)/t23?,24-,26+/m1/s1
InChIKeyQOFTUMGVBJWMAB-NUJYYHISSA-N
XLogP6.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cyclohexanecarboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-amide
CID 22293475
CCR2 Antagonist
CID 44454820
trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 44425645
trans-(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylpropyl)-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425647
trans-(1S,3R)-1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425652
Pnu-157706
CID 9915313
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclopentane-1-carboxamide
CID 11295434
(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 11397616
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]butanamide
CID 44415880
(2R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-methyl-4-{spiro[indene-1,4''-piperidine]-1''-yl}butanamide
CID 44415939
N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-cyclohexyl-4-{spiro[indene-1,4''-piperidine]-1''-yl}butanamide
CID 44415958
2-benzyl-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-4-{spiro[indene-1,4''-piperidine]-1''-yl}butanamide
CID 44415996

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide (CID 44573538) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc3C2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide?
The InChIKey is QOFTUMGVBJWMAB-NUJYYHISSA-N. The full InChI is InChI=1S/C28H32F6N2O/c1-17(2)26(10-9-24(15-26)36-23-8-7-19-5-3-4-6-20(19)13-23)25(37)35-16-18-11-21(27(29,30)31)14-22(12-18)28(32,33)34/h3-6,11-12,14,17,23-24,36H,7-10,13,15-16H2,1-2H3,(H,35,37)/t23?,24-,26+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 44573538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).