(1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

C22H24F3N5O5S — CID 70194733

IUPAC(1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCOC1CC(S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H24F3N5O5S/c1-35-18-10-15(9-16(18)20(32)27-21(12-26)5-6-21)36(33,34)19-3-2-14(8-17(19)22(23,24)25)30-11-13(4-7-31)28-29-30/h2-3,8,11,15-16,18,31H,4-7,9-10H2,1H3,(H,27,32)/t15?,16-,18?/m1/s1
InChIKeyWBPXHRKLNIQKPC-UPTPFMHGSA-N
MW527.53 g/mol
LogP1.56
Rot. Bonds8

About (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

(1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (PubChem CID 70194733) has the molecular formula C22H24F3N5O5S and a molecular weight of 527.53 g/mol. Its IUPAC name is (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
PubChem CID70194733
Molecular FormulaC22H24F3N5O5S
Molecular Weight527.53 g/mol
Exact Mass527.15
IUPAC Name(1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCOC1CC(S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H24F3N5O5S/c1-35-18-10-15(9-16(18)20(32)27-21(12-26)5-6-21)36(33,34)19-3-2-14(8-17(19)22(23,24)25)30-11-13(4-7-31)28-29-30/h2-3,8,11,15-16,18,31H,4-7,9-10H2,1H3,(H,27,32)/t15?,16-,18?/m1/s1
InChIKeyWBPXHRKLNIQKPC-UPTPFMHGSA-N
XLogP1.56
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (CID 70194733) is (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is COC1CC(S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The InChIKey is WBPXHRKLNIQKPC-UPTPFMHGSA-N. The full InChI is InChI=1S/C22H24F3N5O5S/c1-35-18-10-15(9-16(18)20(32)27-21(12-26)5-6-21)36(33,34)19-3-2-14(8-17(19)22(23,24)25)30-11-13(4-7-31)28-29-30/h2-3,8,11,15-16,18,31H,4-7,9-10H2,1H3,(H,27,32)/t15?,16-,18?/m1/s1.
What are the key properties of (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
(1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide has a molecular weight of 527.53 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 70194733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).