(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

C24H22F4N2O4S — CID 59619263

IUPAC(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H22F4N2O4S/c1-34-20-12-17(11-18(20)22(31)30-23(13-29)8-9-23)35(32,33)21-7-4-15(10-19(21)24(26,27)28)14-2-5-16(25)6-3-14/h2-7,10,17-18,20H,8-9,11-12H2,1H3,(H,30,31)/t17-,18-,20-/m1/s1
InChIKeyAXGWBDVHUPVROM-QWFCFKBJSA-N
MW510.51 g/mol
LogP4.25
Rot. Bonds6

About (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (PubChem CID 59619263) has the molecular formula C24H22F4N2O4S and a molecular weight of 510.51 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
PubChem CID59619263
Molecular FormulaC24H22F4N2O4S
Molecular Weight510.51 g/mol
Exact Mass510.12
IUPAC Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H22F4N2O4S/c1-34-20-12-17(11-18(20)22(31)30-23(13-29)8-9-23)35(32,33)21-7-4-15(10-19(21)24(26,27)28)14-2-5-16(25)6-3-14/h2-7,10,17-18,20H,8-9,11-12H2,1H3,(H,30,31)/t17-,18-,20-/m1/s1
InChIKeyAXGWBDVHUPVROM-QWFCFKBJSA-N
XLogP4.25
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (CID 59619263) is (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
The InChIKey is AXGWBDVHUPVROM-QWFCFKBJSA-N. The full InChI is InChI=1S/C24H22F4N2O4S/c1-34-20-12-17(11-18(20)22(31)30-23(13-29)8-9-23)35(32,33)21-7-4-15(10-19(21)24(26,27)28)14-2-5-16(25)6-3-14/h2-7,10,17-18,20H,8-9,11-12H2,1H3,(H,30,31)/t17-,18-,20-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide has a molecular weight of 510.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 59619263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).