3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide

C21H24ClN3O2 — CID 135114938

IUPAC3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C21H24ClN3O2/c22-18-12-16(3-4-20(18)25-9-1-2-10-25)21(26)24-19-14-27-13-17(19)11-15-5-7-23-8-6-15/h3-8,12,17,19H,1-2,9-11,13-14H2,(H,24,26)/t17-,19-/m1/s1
InChIKeyLKCZRHAWJLOTEL-IEBWSBKVSA-N
MW385.90 g/mol
LogP3.32
Rot. Bonds5

About 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide

3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 135114938) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide
PubChem CID135114938
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C21H24ClN3O2/c22-18-12-16(3-4-20(18)25-9-1-2-10-25)21(26)24-19-14-27-13-17(19)11-15-5-7-23-8-6-15/h3-8,12,17,19H,1-2,9-11,13-14H2,(H,24,26)/t17-,19-/m1/s1
InChIKeyLKCZRHAWJLOTEL-IEBWSBKVSA-N
XLogP3.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-piperidin-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135096933
4-tert-butyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135106892
4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135096323
3,4-diethoxy-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134705516
2-morpholin-4-yl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134705560
4-chloro-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1H-indole-2-carboxamide
CID 156585222
2-oxo-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2-pyrrolidin-1-ylacetamide
CID 135094092
3,5-dimethoxy-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134695838
4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide
CID 135111451
3-methylsulfonyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134708693
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]cyclopentanecarboxamide
CID 135107014
6-(dimethylamino)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyridine-3-carboxamide
CID 134695947

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide (CID 135114938) is 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide is O=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is LKCZRHAWJLOTEL-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-18-12-16(3-4-20(18)25-9-1-2-10-25)21(26)24-19-14-27-13-17(19)11-15-5-7-23-8-6-15/h3-8,12,17,19H,1-2,9-11,13-14H2,(H,24,26)/t17-,19-/m1/s1.
What are the key properties of 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide?
3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 385.90 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 135114938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).