N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide

C23H22ClFN4O3 — CID 167042386

IUPACN-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide
SMILESO=CC1(C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC(=O)c2cn[nH]n2)CCOC1
InChIInChI=1S/C23H22ClFN4O3/c24-17-5-6-20(25)19(10-17)16-3-1-15(2-4-16)9-18(11-23(13-30)7-8-32-14-23)27-22(31)21-12-26-29-28-21/h1-6,10,12-13,18H,7-9,11,14H2,(H,27,31)(H,26,28,29)/t18-,23?/m1/s1
InChIKeyDAMPVQPLENAUJV-FKSKYRLFSA-N
MW456.91 g/mol
LogP3.60
Rot. Bonds8

About N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide

N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide (PubChem CID 167042386) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide
PubChem CID167042386
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC NameN-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide
SMILESO=CC1(C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC(=O)c2cn[nH]n2)CCOC1
InChIInChI=1S/C23H22ClFN4O3/c24-17-5-6-20(25)19(10-17)16-3-1-15(2-4-16)9-18(11-23(13-30)7-8-32-14-23)27-22(31)21-12-26-29-28-21/h1-6,10,12-13,18H,7-9,11,14H2,(H,27,31)(H,26,28,29)/t18-,23?/m1/s1
InChIKeyDAMPVQPLENAUJV-FKSKYRLFSA-N
XLogP3.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123703876
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123666461
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134462520
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123784356
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252442
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147696
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252376
(2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118253970
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid
CID 118252352

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide (CID 167042386) is N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide is O=CC1(C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC(=O)c2cn[nH]n2)CCOC1.
What is the InChIKey of N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide?
The InChIKey is DAMPVQPLENAUJV-FKSKYRLFSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c24-17-5-6-20(25)19(10-17)16-3-1-15(2-4-16)9-18(11-23(13-30)7-8-32-14-23)27-22(31)21-12-26-29-28-21/h1-6,10,12-13,18H,7-9,11,14H2,(H,27,31)(H,26,28,29)/t18-,23?/m1/s1.
What are the key properties of N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide?
N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-formyloxolan-3-yl)propan-2-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 167042386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).