4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide

C26H29F4N5O3S — CID 153307490

IUPAC4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(Cc3cc(S(N)(=O)=O)ccc3F)CC2)n1
InChIInChI=1S/C26H29F4N5O3S/c1-17-15-32-35(33-17)16-21-13-22(26(28,29)30)4-2-19(21)3-7-25(36)34-10-8-18(9-11-34)12-20-14-23(39(31,37)38)5-6-24(20)27/h2,4-6,13-15,18H,3,7-12,16H2,1H3,(H2,31,37,38)
InChIKeyPQZJRXBUZFBRNR-UHFFFAOYSA-N
MW567.61 g/mol
LogP3.85
Rot. Bonds8

About 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide

4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 153307490) has the molecular formula C26H29F4N5O3S and a molecular weight of 567.61 g/mol. Its IUPAC name is 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID153307490
Molecular FormulaC26H29F4N5O3S
Molecular Weight567.61 g/mol
Exact Mass567.19
IUPAC Name4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(Cc3cc(S(N)(=O)=O)ccc3F)CC2)n1
InChIInChI=1S/C26H29F4N5O3S/c1-17-15-32-35(33-17)16-21-13-22(26(28,29)30)4-2-19(21)3-7-25(36)34-10-8-18(9-11-34)12-20-14-23(39(31,37)38)5-6-24(20)27/h2,4-6,13-15,18H,3,7-12,16H2,1H3,(H2,31,37,38)
InChIKeyPQZJRXBUZFBRNR-UHFFFAOYSA-N
XLogP3.85
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-(3-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625551
(4-(3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625636
(4-(3-(3-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42626020
(4-(3-(2H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42626023
[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 57896618
1-{[3-(3-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl}-4-({2-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)piperazine
CID 57896619
1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 87644197
3-Fluoro-4-[2-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 126720499
1-[5-(4-Aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
CID 126737760
4-[1-[3-[2-[(4-Methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 149043512
2,3-Difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide
CID 153307470
2,3-Difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
CID 153307472

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide (CID 153307490) is 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(Cc3cc(S(N)(=O)=O)ccc3F)CC2)n1.
What is the InChIKey of 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is PQZJRXBUZFBRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O3S/c1-17-15-32-35(33-17)16-21-13-22(26(28,29)30)4-2-19(21)3-7-25(36)34-10-8-18(9-11-34)12-20-14-23(39(31,37)38)5-6-24(20)27/h2,4-6,13-15,18H,3,7-12,16H2,1H3,(H2,31,37,38).
What are the key properties of 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide?
4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 567.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 153307490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).