tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate

C32H35ClF3N5O2 — CID 122534394

IUPACtert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C32H35ClF3N5O2/c1-31(2,3)43-30(42)40-21-14-11-20(12-15-21)28(32(34,35)36)38-22-8-6-9-23(17-22)39-29-37-18-26(33)27(41-29)25-16-13-19-7-4-5-10-24(19)25/h4-5,7,10-12,14-16,18,22-23,28,38H,6,8-9,13,17H2,1-3H3,(H,40,42)(H,37,39,41)/t22-,23+,28+/m0/s1
InChIKeySREJOJBAUSPQNL-SXDGJLEOSA-N
MW614.11 g/mol
LogP8.08
Rot. Bonds7

About tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate

tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate (PubChem CID 122534394) has the molecular formula C32H35ClF3N5O2 and a molecular weight of 614.11 g/mol. Its IUPAC name is tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
PubChem CID122534394
Molecular FormulaC32H35ClF3N5O2
Molecular Weight614.11 g/mol
Exact Mass613.24
IUPAC Nametert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C32H35ClF3N5O2/c1-31(2,3)43-30(42)40-21-14-11-20(12-15-21)28(32(34,35)36)38-22-8-6-9-23(17-22)39-29-37-18-26(33)27(41-29)25-16-13-19-7-4-5-10-24(19)25/h4-5,7,10-12,14-16,18,22-23,28,38H,6,8-9,13,17H2,1-3H3,(H,40,42)(H,37,39,41)/t22-,23+,28+/m0/s1
InChIKeySREJOJBAUSPQNL-SXDGJLEOSA-N
XLogP8.08
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate (CID 122534394) is tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate?
The InChIKey is SREJOJBAUSPQNL-SXDGJLEOSA-N. The full InChI is InChI=1S/C32H35ClF3N5O2/c1-31(2,3)43-30(42)40-21-14-11-20(12-15-21)28(32(34,35)36)38-22-8-6-9-23(17-22)39-29-37-18-26(33)27(41-29)25-16-13-19-7-4-5-10-24(19)25/h4-5,7,10-12,14-16,18,22-23,28,38H,6,8-9,13,17H2,1-3H3,(H,40,42)(H,37,39,41)/t22-,23+,28+/m0/s1.
What are the key properties of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate?
tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate has a molecular weight of 614.11 g/mol, XLogP of 8.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate is sourced from PubChem (CID 122534394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).