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

C33H31F3N6O2 — CID 121290978

IUPACbenzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3nn(Cc4ccccc4)c4ccccc34)n2)C1)OCc1ccccc1
InChIInChI=1S/C33H31F3N6O2/c34-33(35,36)27-19-37-31(38-24-14-9-15-25(18-24)39-32(43)44-21-23-12-5-2-6-13-23)40-30(27)29-26-16-7-8-17-28(26)42(41-29)20-22-10-3-1-4-11-22/h1-8,10-13,16-17,19,24-25H,9,14-15,18,20-21H2,(H,39,43)(H,37,38,40)/t24-,25+/m1/s1
InChIKeyKTLPHCJGUGHRPG-RPBOFIJWSA-N
MW600.65 g/mol
LogP7.21
Rot. Bonds8

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

benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 121290978) has the molecular formula C33H31F3N6O2 and a molecular weight of 600.65 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID121290978
Molecular FormulaC33H31F3N6O2
Molecular Weight600.65 g/mol
Exact Mass600.25
IUPAC Namebenzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3nn(Cc4ccccc4)c4ccccc34)n2)C1)OCc1ccccc1
InChIInChI=1S/C33H31F3N6O2/c34-33(35,36)27-19-37-31(38-24-14-9-15-25(18-24)39-32(43)44-21-23-12-5-2-6-13-23)40-30(27)29-26-16-7-8-17-28(26)42(41-29)20-22-10-3-1-4-11-22/h1-8,10-13,16-17,19,24-25H,9,14-15,18,20-21H2,(H,39,43)(H,37,38,40)/t24-,25+/m1/s1
InChIKeyKTLPHCJGUGHRPG-RPBOFIJWSA-N
XLogP7.21
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 121290978) is benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-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(-c3nn(Cc4ccccc4)c4ccccc34)n2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is KTLPHCJGUGHRPG-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H31F3N6O2/c34-33(35,36)27-19-37-31(38-24-14-9-15-25(18-24)39-32(43)44-21-23-12-5-2-6-13-23)40-30(27)29-26-16-7-8-17-28(26)42(41-29)20-22-10-3-1-4-11-22/h1-8,10-13,16-17,19,24-25H,9,14-15,18,20-21H2,(H,39,43)(H,37,38,40)/t24-,25+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 600.65 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 121290978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).