(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide

C19H17ClF6N4O — CID 152942833

IUPAC(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1CCNC(=O)[C@@H]1CCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H17ClF6N4O/c1-10-8-12(18(21,22)23)3-2-11(10)4-6-27-16(31)13-5-7-30(13)15-9-14(20)28-17(29-15)19(24,25)26/h2-3,8-9,13H,4-7H2,1H3,(H,27,31)/t13-/m0/s1
InChIKeyUNDXNGJCGNIVBZ-ZDUSSCGKSA-N
MW466.81 g/mol
LogP4.41
Rot. Bonds5

About (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide

(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide (PubChem CID 152942833) has the molecular formula C19H17ClF6N4O and a molecular weight of 466.81 g/mol. Its IUPAC name is (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
PubChem CID152942833
Molecular FormulaC19H17ClF6N4O
Molecular Weight466.81 g/mol
Exact Mass466.10
IUPAC Name(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1CCNC(=O)[C@@H]1CCN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C19H17ClF6N4O/c1-10-8-12(18(21,22)23)3-2-11(10)4-6-27-16(31)13-5-7-30(13)15-9-14(20)28-17(29-15)19(24,25)26/h2-3,8-9,13H,4-7H2,1H3,(H,27,31)/t13-/m0/s1
InChIKeyUNDXNGJCGNIVBZ-ZDUSSCGKSA-N
XLogP4.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654567
US11168102, Example 2-2.
CID 156352667
2-[[5-chloro-2-propan-2-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylacetamide
CID 9909751
N-acetyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
CID 58874129
N-tert-butyl-4-chloro-5-(2,4,6-trifluorophenyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidine-2-carboxamide
CID 58874133
cis-4-{[4-chloro-6-(methylamino)-2-pyrimidinyl]amino}-N-{[2-(trifluoromethyl)phenyl]methyl}cyclohexanecarboxamide
CID 86640079
1-(6-chloro-2-methyl-4-pyrimidinyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 86648411
1-(6-chloro-2-phenyl-4-pyrimidinyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 86649323
(S)-4-{6-Chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl}piperazin-2-one
CID 86659374
(S)-1-{6-Chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl}pyrrolidin-2-one
CID 86659383
(S)-1-(1-{6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl}azetidin-3-yl)urea
CID 86659414

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide (CID 152942833) is (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide is Cc1cc(C(F)(F)F)ccc1CCNC(=O)[C@@H]1CCN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?
The InChIKey is UNDXNGJCGNIVBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClF6N4O/c1-10-8-12(18(21,22)23)3-2-11(10)4-6-27-16(31)13-5-7-30(13)15-9-14(20)28-17(29-15)19(24,25)26/h2-3,8-9,13H,4-7H2,1H3,(H,27,31)/t13-/m0/s1.
What are the key properties of (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide has a molecular weight of 466.81 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide is sourced from PubChem (CID 152942833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).