(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

C24H21F5N4O3S — CID 122532922

IUPAC(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)C[C@H]1F
InChIInChI=1S/C24H21F5N4O3S/c1-13-19(26)9-18(22(13)37(35,36)17-5-3-15(25)4-6-17)23(34)31-11-16-8-20(33-12-32-16)14-2-7-21(30-10-14)24(27,28)29/h2-8,10,12-13,18-19,22H,9,11H2,1H3,(H,31,34)/t13-,18+,19+,22?/m0/s1
InChIKeyKELAQFYOWUXMNZ-ZCSIJNLNSA-N
MW540.51 g/mol
LogP4.15
Rot. Bonds6

About (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 122532922) has the molecular formula C24H21F5N4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID122532922
Molecular FormulaC24H21F5N4O3S
Molecular Weight540.51 g/mol
Exact Mass540.13
IUPAC Name(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)C[C@H]1F
InChIInChI=1S/C24H21F5N4O3S/c1-13-19(26)9-18(22(13)37(35,36)17-5-3-15(25)4-6-17)23(34)31-11-16-8-20(33-12-32-16)14-2-7-21(30-10-14)24(27,28)29/h2-8,10,12-13,18-19,22H,9,11H2,1H3,(H,31,34)/t13-,18+,19+,22?/m0/s1
InChIKeyKELAQFYOWUXMNZ-ZCSIJNLNSA-N
XLogP4.15
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 122532922) is (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)C[C@H]1F.
What is the InChIKey of (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is KELAQFYOWUXMNZ-ZCSIJNLNSA-N. The full InChI is InChI=1S/C24H21F5N4O3S/c1-13-19(26)9-18(22(13)37(35,36)17-5-3-15(25)4-6-17)23(34)31-11-16-8-20(33-12-32-16)14-2-7-21(30-10-14)24(27,28)29/h2-8,10,12-13,18-19,22H,9,11H2,1H3,(H,31,34)/t13-,18+,19+,22?/m0/s1.
What are the key properties of (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
(1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 540.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 122532922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).