trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

C23H21ClF3N3O4S — CID 163834124

IUPACtrans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
SMILESCOC1C[C@H](S(=O)(=O)c2ccc(-c3cncc(Cl)c3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H21ClF3N3O4S/c1-34-19-9-16(8-17(19)21(31)30-22(12-28)4-5-22)35(32,33)20-3-2-13(7-18(20)23(25,26)27)14-6-15(24)11-29-10-14/h2-3,6-7,10-11,16-17,19H,4-5,8-9H2,1H3,(H,30,31)/t16-,17-,19?/m1/s1
InChIKeyOGFHHIQPABUMGU-QNZPCDNOSA-N
MW527.95 g/mol
LogP4.16
Rot. Bonds6

About trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (PubChem CID 163834124) has the molecular formula C23H21ClF3N3O4S and a molecular weight of 527.95 g/mol. Its IUPAC name is trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
PubChem CID163834124
Molecular FormulaC23H21ClF3N3O4S
Molecular Weight527.95 g/mol
Exact Mass527.09
IUPAC Nametrans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
SMILESCOC1C[C@H](S(=O)(=O)c2ccc(-c3cncc(Cl)c3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H21ClF3N3O4S/c1-34-19-9-16(8-17(19)21(31)30-22(12-28)4-5-22)35(32,33)20-3-2-13(7-18(20)23(25,26)27)14-6-15(24)11-29-10-14/h2-3,6-7,10-11,16-17,19H,4-5,8-9H2,1H3,(H,30,31)/t16-,17-,19?/m1/s1
InChIKeyOGFHHIQPABUMGU-QNZPCDNOSA-N
XLogP4.16
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.95
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (CID 163834124) is trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is COC1C[C@H](S(=O)(=O)c2ccc(-c3cncc(Cl)c3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The InChIKey is OGFHHIQPABUMGU-QNZPCDNOSA-N. The full InChI is InChI=1S/C23H21ClF3N3O4S/c1-34-19-9-16(8-17(19)21(31)30-22(12-28)4-5-22)35(32,33)20-3-2-13(7-18(20)23(25,26)27)14-6-15(24)11-29-10-14/h2-3,6-7,10-11,16-17,19H,4-5,8-9H2,1H3,(H,30,31)/t16-,17-,19?/m1/s1.
What are the key properties of trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide has a molecular weight of 527.95 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 163834124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).