N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide

C22H21F3N6O4 — CID 70854646

IUPACN-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cn[nH]n4)CC3)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N6O4/c1-12(32)13-2-5-18(16(8-13)22(23,24)25)35-15-4-3-14(26-10-15)9-27-20(34)21(6-7-21)29-19(33)17-11-28-31-30-17/h2-5,8,10-12,32H,6-7,9H2,1H3,(H,27,34)(H,29,33)(H,28,30,31)
InChIKeyMKMWIBBJPJLIFP-UHFFFAOYSA-N
MW490.44 g/mol
LogP2.64
Rot. Bonds8

About N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide

N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide (PubChem CID 70854646) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide
PubChem CID70854646
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC NameN-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cn[nH]n4)CC3)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N6O4/c1-12(32)13-2-5-18(16(8-13)22(23,24)25)35-15-4-3-14(26-10-15)9-27-20(34)21(6-7-21)29-19(33)17-11-28-31-30-17/h2-5,8,10-12,32H,6-7,9H2,1H3,(H,27,34)(H,29,33)(H,28,30,31)
InChIKeyMKMWIBBJPJLIFP-UHFFFAOYSA-N
XLogP2.64
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
CID 89035809
5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 70854611
5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 70854608
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854465
N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 46899287
2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide
CID 46898753
N-[1-[[5-[4-hydroxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-methylpyridine-3-carboxamide
CID 90692247
N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxo-1H-pyridine-2-carboxamide
CID 46899377
N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]furan-2-carboxamide
CID 46898506
1-[(2-amino-2-methylpropanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 70854638
5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 46898751
N-[1-[[5-[4-hydroxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxo-1H-pyridine-2-carboxamide
CID 90848760

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide (CID 70854646) is N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide is CC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cn[nH]n4)CC3)nc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide?
The InChIKey is MKMWIBBJPJLIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4/c1-12(32)13-2-5-18(16(8-13)22(23,24)25)35-15-4-3-14(26-10-15)9-27-20(34)21(6-7-21)29-19(33)17-11-28-31-30-17/h2-5,8,10-12,32H,6-7,9H2,1H3,(H,27,34)(H,29,33)(H,28,30,31).
What are the key properties of N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide?
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 70854646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).