benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C29H30F3N5O2 — CID 121284470

IUPACbenzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1cccc2c(-c3nc(N[C@@H]4CCC[C@](C)(NC(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C29H30F3N5O2/c1-18-8-6-12-21-22(15-33-24(18)21)25-23(29(30,31)32)16-34-26(36-25)35-20-11-7-13-28(2,14-20)37-27(38)39-17-19-9-4-3-5-10-19/h3-6,8-10,12,15-16,20,33H,7,11,13-14,17H2,1-2H3,(H,37,38)(H,34,35,36)/t20-,28+/m1/s1
InChIKeyDEPVMHJCNGJCBN-NGOKVRLYSA-N
MW537.59 g/mol
LogP6.99
Rot. Bonds6

About benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 121284470) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID121284470
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC Namebenzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1cccc2c(-c3nc(N[C@@H]4CCC[C@](C)(NC(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C29H30F3N5O2/c1-18-8-6-12-21-22(15-33-24(18)21)25-23(29(30,31)32)16-34-26(36-25)35-20-11-7-13-28(2,14-20)37-27(38)39-17-19-9-4-3-5-10-19/h3-6,8-10,12,15-16,20,33H,7,11,13-14,17H2,1-2H3,(H,37,38)(H,34,35,36)/t20-,28+/m1/s1
InChIKeyDEPVMHJCNGJCBN-NGOKVRLYSA-N
XLogP6.99
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 121284470) is benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cc1cccc2c(-c3nc(N[C@@H]4CCC[C@](C)(NC(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is DEPVMHJCNGJCBN-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-18-8-6-12-21-22(15-33-24(18)21)25-23(29(30,31)32)16-34-26(36-25)35-20-11-7-13-28(2,14-20)37-27(38)39-17-19-9-4-3-5-10-19/h3-6,8-10,12,15-16,20,33H,7,11,13-14,17H2,1-2H3,(H,37,38)(H,34,35,36)/t20-,28+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 537.59 g/mol, XLogP of 6.99, 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)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 121284470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).