N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide

C27H29F2N3O4 — CID 165139338

IUPACN-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC2)c(F)c1)C1CC(F)CN1C(=O)CN1CCOCC1=O
InChIInChI=1S/C27H29F2N3O4/c28-20-13-23(32(14-20)24(33)15-31-10-11-36-16-25(31)34)27(35)30-26(18-4-2-1-3-5-18)19-8-9-21(17-6-7-17)22(29)12-19/h1-5,8-9,12,17,20,23,26H,6-7,10-11,13-16H2,(H,30,35)
InChIKeyIHUWGYJEFBQVNY-UHFFFAOYSA-N
MW497.54 g/mol
LogP2.71
Rot. Bonds7

About N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide

N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139338) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139338
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC NameN-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C2CC2)c(F)c1)C1CC(F)CN1C(=O)CN1CCOCC1=O
InChIInChI=1S/C27H29F2N3O4/c28-20-13-23(32(14-20)24(33)15-31-10-11-36-16-25(31)34)27(35)30-26(18-4-2-1-3-5-18)19-8-9-21(17-6-7-17)22(29)12-19/h1-5,8-9,12,17,20,23,26H,6-7,10-11,13-16H2,(H,30,35)
InChIKeyIHUWGYJEFBQVNY-UHFFFAOYSA-N
XLogP2.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139894
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138496
(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138633
N-[2-[2-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140631
N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140366
N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138904
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138406
methanimidoyl 3-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-oxopropanimidate
CID 167188462
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138308
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140172
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide
CID 165140812
N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138587

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139338) is N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccc(C2CC2)c(F)c1)C1CC(F)CN1C(=O)CN1CCOCC1=O.
What is the InChIKey of N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is IHUWGYJEFBQVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c28-20-13-23(32(14-20)24(33)15-31-10-11-36-16-25(31)34)27(35)30-26(18-4-2-1-3-5-18)19-8-9-21(17-6-7-17)22(29)12-19/h1-5,8-9,12,17,20,23,26H,6-7,10-11,13-16H2,(H,30,35).
What are the key properties of N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide?
N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).