N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

C26H25FN6O4 — CID 129256420

IUPACN-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C26H25FN6O4/c27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25/h1-5,8-9,14,19-21,23,34H,6-7,10,12-13H2,(H,31,36)(H,29,30,32)/t19?,20?,21-,23+/m1/s1
InChIKeyGNSJUTCAWCCJCA-QORUQQEXSA-N
MW504.52 g/mol
LogP2.40
Rot. Bonds7

About N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 129256420) has the molecular formula C26H25FN6O4 and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
PubChem CID129256420
Molecular FormulaC26H25FN6O4
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC NameN-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C26H25FN6O4/c27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25/h1-5,8-9,14,19-21,23,34H,6-7,10,12-13H2,(H,31,36)(H,29,30,32)/t19?,20?,21-,23+/m1/s1
InChIKeyGNSJUTCAWCCJCA-QORUQQEXSA-N
XLogP2.40
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (CID 129256420) is N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is N#Cc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is GNSJUTCAWCCJCA-QORUQQEXSA-N. The full InChI is InChI=1S/C26H25FN6O4/c27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25/h1-5,8-9,14,19-21,23,34H,6-7,10,12-13H2,(H,31,36)(H,29,30,32)/t19?,20?,21-,23+/m1/s1.
What are the key properties of N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 504.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).