(3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide

C18H19F2N3O3 — CID 167978397

IUPAC(3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1ccnc(OC(F)F)c1)N1C[C@@H](Cc2ccccc2)[C@H](O)C1
InChIInChI=1S/C18H19F2N3O3/c19-17(20)26-16-9-14(6-7-21-16)22-18(25)23-10-13(15(24)11-23)8-12-4-2-1-3-5-12/h1-7,9,13,15,17,24H,8,10-11H2,(H,21,22,25)/t13-,15-/m1/s1
InChIKeyNTADAIKQVDNOLU-UKRRQHHQSA-N
MW363.36 g/mol
LogP2.75
Rot. Bonds5

About (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide

(3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 167978397) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide
PubChem CID167978397
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name(3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1ccnc(OC(F)F)c1)N1C[C@@H](Cc2ccccc2)[C@H](O)C1
InChIInChI=1S/C18H19F2N3O3/c19-17(20)26-16-9-14(6-7-21-16)22-18(25)23-10-13(15(24)11-23)8-12-4-2-1-3-5-12/h1-7,9,13,15,17,24H,8,10-11H2,(H,21,22,25)/t13-,15-/m1/s1
InChIKeyNTADAIKQVDNOLU-UKRRQHHQSA-N
XLogP2.75
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-benzyl-N-cinnolin-3-yl-4-hydroxypyrrolidine-1-carboxamide
CID 154781982
(3R,4S)-3-benzyl-N-(1-tert-butyl-1,2,4-triazol-3-yl)-4-hydroxypyrrolidine-1-carboxamide
CID 138028201
(3R,4S)-3-benzyl-4-hydroxy-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 138025188
4-(1H-indol-2-yl)-N-(2-propan-2-yloxy-4-pyridinyl)piperidine-1-carboxamide
CID 167956930
(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 72912891
[(3R,4S)-3-benzyl-4-hydroxypyrrolidin-1-yl]-thieno[2,3-c]pyridin-2-ylmethanone
CID 136587831
3-(4-benzylpiperidin-1-yl)-N-(3-fluorophenyl)azetidine-1-carboxamide
CID 67082537
N-(3-methoxyphenyl)-3-pyridin-2-yloxyazetidine-1-carboxamide
CID 122247293
N-[3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443095
3-(4-benzylpiperidin-1-yl)-N-(4-fluorophenyl)azetidine-1-carboxamide
CID 23140030
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 110021826

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide (CID 167978397) is (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide is O=C(Nc1ccnc(OC(F)F)c1)N1C[C@@H](Cc2ccccc2)[C@H](O)C1.
What is the InChIKey of (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide?
The InChIKey is NTADAIKQVDNOLU-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c19-17(20)26-16-9-14(6-7-21-16)22-18(25)23-10-13(15(24)11-23)8-12-4-2-1-3-5-12/h1-7,9,13,15,17,24H,8,10-11H2,(H,21,22,25)/t13-,15-/m1/s1.
What are the key properties of (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide?
(3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 363.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-N-[2-(difluoromethoxy)-4-pyridinyl]-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 167978397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).