tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate

C24H24ClF3N4O2 — CID 51035781

IUPACtert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1
InChIInChI=1S/C24H24ClF3N4O2/c1-23(2,3)34-22(33)32-20(15-7-5-4-6-8-15)13-29-21-12-19(30-14-31-21)16-9-10-17(18(25)11-16)24(26,27)28/h4-12,14,20H,13H2,1-3H3,(H,32,33)(H,29,30,31)/t20-/m0/s1
InChIKeySMBPXRWQGLCFKM-FQEVSTJZSA-N
MW492.93 g/mol
LogP6.49
Rot. Bonds6

About tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate (PubChem CID 51035781) has the molecular formula C24H24ClF3N4O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate
PubChem CID51035781
Molecular FormulaC24H24ClF3N4O2
Molecular Weight492.93 g/mol
Exact Mass492.15
IUPAC Nametert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1
InChIInChI=1S/C24H24ClF3N4O2/c1-23(2,3)34-22(33)32-20(15-7-5-4-6-8-15)13-29-21-12-19(30-14-31-21)16-9-10-17(18(25)11-16)24(26,27)28/h4-12,14,20H,13H2,1-3H3,(H,32,33)(H,29,30,31)/t20-/m0/s1
InChIKeySMBPXRWQGLCFKM-FQEVSTJZSA-N
XLogP6.49
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.93
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate (CID 51035781) is tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate?
The InChIKey is SMBPXRWQGLCFKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2/c1-23(2,3)34-22(33)32-20(15-7-5-4-6-8-15)13-29-21-12-19(30-14-31-21)16-9-10-17(18(25)11-16)24(26,27)28/h4-12,14,20H,13H2,1-3H3,(H,32,33)(H,29,30,31)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate has a molecular weight of 492.93 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate is sourced from PubChem (CID 51035781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).