(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane

C22H17ClF7N5 — CID 178121108

IUPAC(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane
SMILESCc1nnc([C@@H]2[C@H]3CC[C@H](C3)N2c2cc(C(F)(F)F)cc(C(F)(F)F)n2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H17ClF7N5/c1-10-32-33-20(34(10)14-4-5-16(24)15(23)9-14)19-11-2-3-13(6-11)35(19)18-8-12(21(25,26)27)7-17(31-18)22(28,29)30/h4-5,7-9,11,13,19H,2-3,6H2,1H3/t11-,13+,19-/m0/s1
InChIKeyOAYCQCXSMLZOIK-XAEJFWIOSA-N
MW519.85 g/mol
LogP6.53
Rot. Bonds3

About (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane

(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane (PubChem CID 178121108) has the molecular formula C22H17ClF7N5 and a molecular weight of 519.85 g/mol. Its IUPAC name is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane
PubChem CID178121108
Molecular FormulaC22H17ClF7N5
Molecular Weight519.85 g/mol
Exact Mass519.11
IUPAC Name(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane
SMILESCc1nnc([C@@H]2[C@H]3CC[C@H](C3)N2c2cc(C(F)(F)F)cc(C(F)(F)F)n2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H17ClF7N5/c1-10-32-33-20(34(10)14-4-5-16(24)15(23)9-14)19-11-2-3-13(6-11)35(19)18-8-12(21(25,26)27)7-17(31-18)22(28,29)30/h4-5,7-9,11,13,19H,2-3,6H2,1H3/t11-,13+,19-/m0/s1
InChIKeyOAYCQCXSMLZOIK-XAEJFWIOSA-N
XLogP6.53
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.85
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(4-fluoro-3-methylphenyl)pyrimidin-4-one
CID 178121115
2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methylphenyl)pyrimidin-4-one
CID 178121197
2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrimidin-4-one
CID 178121167
2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one
CID 178121155
(1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane
CID 178121169
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121312
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121201
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121141
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide
CID 178121118
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121218
methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 178121350
8-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 116700846

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane (CID 178121108) is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane is Cc1nnc([C@@H]2[C@H]3CC[C@H](C3)N2c2cc(C(F)(F)F)cc(C(F)(F)F)n2)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is OAYCQCXSMLZOIK-XAEJFWIOSA-N. The full InChI is InChI=1S/C22H17ClF7N5/c1-10-32-33-20(34(10)14-4-5-16(24)15(23)9-14)19-11-2-3-13(6-11)35(19)18-8-12(21(25,26)27)7-17(31-18)22(28,29)30/h4-5,7-9,11,13,19H,2-3,6H2,1H3/t11-,13+,19-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane?
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 519.85 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 178121108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).