N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide

C19H21ClFN3O5 — CID 155264762

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)c1ccc(CO)cn1
InChIInChI=1S/C19H21ClFN3O5/c20-15-3-2-14(7-16(15)21)29-11-18(27)24-9-13(26)5-6-22-19(28)17-4-1-12(10-25)8-23-17/h1-4,7-8,13,25-26H,5-6,9-11H2,(H,22,28)(H,24,27)/t13-/m0/s1
InChIKeyJYRCTLOMGBXYBU-ZDUSSCGKSA-N
MW425.84 g/mol
LogP1.04
Rot. Bonds10

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide (PubChem CID 155264762) has the molecular formula C19H21ClFN3O5 and a molecular weight of 425.84 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
PubChem CID155264762
Molecular FormulaC19H21ClFN3O5
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)c1ccc(CO)cn1
InChIInChI=1S/C19H21ClFN3O5/c20-15-3-2-14(7-16(15)21)29-11-18(27)24-9-13(26)5-6-22-19(28)17-4-1-12(10-25)8-23-17/h1-4,7-8,13,25-26H,5-6,9-11H2,(H,22,28)(H,24,27)/t13-/m0/s1
InChIKeyJYRCTLOMGBXYBU-ZDUSSCGKSA-N
XLogP1.04
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264893
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 155265110
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 155264683
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 155264948
3-tert-butyl-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
CID 155264678
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(trifluoromethyl)furan-3-carboxamide
CID 155265120
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide
CID 155303096
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide (CID 155264762) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)c1ccc(CO)cn1.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide?
The InChIKey is JYRCTLOMGBXYBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClFN3O5/c20-15-3-2-14(7-16(15)21)29-11-18(27)24-9-13(26)5-6-22-19(28)17-4-1-12(10-25)8-23-17/h1-4,7-8,13,25-26H,5-6,9-11H2,(H,22,28)(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide has a molecular weight of 425.84 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155264762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).