trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C14H11ClF3N5O — CID 167228672

IUPACtrans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(C(F)(F)F)c(Cl)n2)n1
InChIInChI=1S/C14H11ClF3N5O/c1-6-2-3-19-11(21-6)7-4-8(7)12(24)23-13-20-5-9(10(15)22-13)14(16,17)18/h2-3,5,7-8H,4H2,1H3,(H,20,22,23,24)/t7-,8-/m0/s1
InChIKeyJVVKZDJBKGLGBS-YUMQZZPRSA-N
MW357.72 g/mol
LogP2.99
Rot. Bonds3

About trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 167228672) has the molecular formula C14H11ClF3N5O and a molecular weight of 357.72 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID167228672
Molecular FormulaC14H11ClF3N5O
Molecular Weight357.72 g/mol
Exact Mass357.06
IUPAC Nametrans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(C(F)(F)F)c(Cl)n2)n1
InChIInChI=1S/C14H11ClF3N5O/c1-6-2-3-19-11(21-6)7-4-8(7)12(24)23-13-20-5-9(10(15)22-13)14(16,17)18/h2-3,5,7-8H,4H2,1H3,(H,20,22,23,24)/t7-,8-/m0/s1
InChIKeyJVVKZDJBKGLGBS-YUMQZZPRSA-N
XLogP2.99
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 167228672) is trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(C(F)(F)F)c(Cl)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is JVVKZDJBKGLGBS-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H11ClF3N5O/c1-6-2-3-19-11(21-6)7-4-8(7)12(24)23-13-20-5-9(10(15)22-13)14(16,17)18/h2-3,5,7-8H,4H2,1H3,(H,20,22,23,24)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 357.72 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 167228672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).