1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide

C25H25F4N9O2 — CID 118640807

IUPAC1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1)c1ccccc1
InChIInChI=1S/C25H25F4N9O2/c1-16(17-5-3-2-4-6-17)32-24(40)22-14-37(35-34-22)10-8-19(26)13-38-15-21(33-36-38)23(39)31-12-20-11-18(7-9-30-20)25(27,28)29/h2-7,9,11,14-16,19H,8,10,12-13H2,1H3,(H,31,39)(H,32,40)/t16-,19?/m0/s1
InChIKeyNZHXGDZQZLNMNI-UCFFOFKASA-N
MW559.53 g/mol
LogP3.13
Rot. Bonds11

About 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide

1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide (PubChem CID 118640807) has the molecular formula C25H25F4N9O2 and a molecular weight of 559.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
PubChem CID118640807
Molecular FormulaC25H25F4N9O2
Molecular Weight559.53 g/mol
Exact Mass559.21
IUPAC Name1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1)c1ccccc1
InChIInChI=1S/C25H25F4N9O2/c1-16(17-5-3-2-4-6-17)32-24(40)22-14-37(35-34-22)10-8-19(26)13-38-15-21(33-36-38)23(39)31-12-20-11-18(7-9-30-20)25(27,28)29/h2-7,9,11,14-16,19H,8,10,12-13H2,1H3,(H,31,39)(H,32,40)/t16-,19?/m0/s1
InChIKeyNZHXGDZQZLNMNI-UCFFOFKASA-N
XLogP3.13
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide (CID 118640807) is 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide is C[C@H](NC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1)c1ccccc1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
The InChIKey is NZHXGDZQZLNMNI-UCFFOFKASA-N. The full InChI is InChI=1S/C25H25F4N9O2/c1-16(17-5-3-2-4-6-17)32-24(40)22-14-37(35-34-22)10-8-19(26)13-38-15-21(33-36-38)23(39)31-12-20-11-18(7-9-30-20)25(27,28)29/h2-7,9,11,14-16,19H,8,10,12-13H2,1H3,(H,31,39)(H,32,40)/t16-,19?/m0/s1.
What are the key properties of 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide?
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide has a molecular weight of 559.53 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(1S)-1-phenylethyl]triazole-4-carboxamide is sourced from PubChem (CID 118640807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).