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

C24H24F5N3O3S — CID 122462599

IUPACtrans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(C2=CC[C@@H](C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24F5N3O3S/c25-16-5-7-19(8-6-16)36(34,35)22-10-17(26)9-20(22)23(33)30-12-18-11-21(32-13-31-18)14-1-3-15(4-2-14)24(27,28)29/h1,5-8,11,13,15,17,20,22H,2-4,9-10,12H2,(H,30,33)/t15-,17-,20-,22?/m1/s1
InChIKeySWGWSJMUJZJOAD-RUWJKPKGSA-N
MW529.53 g/mol
LogP4.57
Rot. Bonds6

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

trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 122462599) has the molecular formula C24H24F5N3O3S and a molecular weight of 529.53 g/mol. Its IUPAC name is trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID122462599
Molecular FormulaC24H24F5N3O3S
Molecular Weight529.53 g/mol
Exact Mass529.15
IUPAC Nametrans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(C2=CC[C@@H](C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24F5N3O3S/c25-16-5-7-19(8-6-16)36(34,35)22-10-17(26)9-20(22)23(33)30-12-18-11-21(32-13-31-18)14-1-3-15(4-2-14)24(27,28)29/h1,5-8,11,13,15,17,20,22H,2-4,9-10,12H2,(H,30,33)/t15-,17-,20-,22?/m1/s1
InChIKeySWGWSJMUJZJOAD-RUWJKPKGSA-N
XLogP4.57
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 122462599) is trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is O=C(NCc1cc(C2=CC[C@@H](C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is SWGWSJMUJZJOAD-RUWJKPKGSA-N. The full InChI is InChI=1S/C24H24F5N3O3S/c25-16-5-7-19(8-6-16)36(34,35)22-10-17(26)9-20(22)23(33)30-12-18-11-21(32-13-31-18)14-1-3-15(4-2-14)24(27,28)29/h1,5-8,11,13,15,17,20,22H,2-4,9-10,12H2,(H,30,33)/t15-,17-,20-,22?/m1/s1.
What are the key properties of trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 122462599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).