benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C27H26F3N5O2 — CID 118426127

IUPACbenzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1)OCc1ccccc1
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)22-15-32-25(35-24(22)21-14-31-23-12-5-4-11-20(21)23)33-18-9-6-10-19(13-18)34-26(36)37-16-17-7-2-1-3-8-17/h1-5,7-8,11-12,14-15,18-19,31H,6,9-10,13,16H2,(H,34,36)(H,32,33,35)/t18-,19+/m1/s1
InChIKeyUDYHOODRLUJAEP-MOPGFXCFSA-N
MW509.53 g/mol
LogP6.29
Rot. Bonds6

About benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 118426127) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID118426127
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Namebenzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1)OCc1ccccc1
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)22-15-32-25(35-24(22)21-14-31-23-12-5-4-11-20(21)23)33-18-9-6-10-19(13-18)34-26(36)37-16-17-7-2-1-3-8-17/h1-5,7-8,11-12,14-15,18-19,31H,6,9-10,13,16H2,(H,34,36)(H,32,33,35)/t18-,19+/m1/s1
InChIKeyUDYHOODRLUJAEP-MOPGFXCFSA-N
XLogP6.29
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 118426127) is benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is O=C(N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is UDYHOODRLUJAEP-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c28-27(29,30)22-15-32-25(35-24(22)21-14-31-23-12-5-4-11-20(21)23)33-18-9-6-10-19(13-18)34-26(36)37-16-17-7-2-1-3-8-17/h1-5,7-8,11-12,14-15,18-19,31H,6,9-10,13,16H2,(H,34,36)(H,32,33,35)/t18-,19+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 509.53 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 118426127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).