(3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C28H34ClN3O3 — CID 134288553

IUPAC(3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(NC(Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1)[C@@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C28H34ClN3O3/c29-25-17-20(8-11-26(25)35-24-9-10-24)16-23(19-31-13-4-5-14-31)30-27(33)22-12-15-32(18-22)28(34)21-6-2-1-3-7-21/h1-3,6-8,11,17,22-24H,4-5,9-10,12-16,18-19H2,(H,30,33)/t22-,23?/m1/s1
InChIKeyDXXJNCXNGIWWDM-WTQRLHSKSA-N
MW496.05 g/mol
LogP4.17
Rot. Bonds9

About (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 134288553) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID134288553
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name(3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(NC(Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1)[C@@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C28H34ClN3O3/c29-25-17-20(8-11-26(25)35-24-9-10-24)16-23(19-31-13-4-5-14-31)30-27(33)22-12-15-32(18-22)28(34)21-6-2-1-3-7-21/h1-3,6-8,11,17,22-24H,4-5,9-10,12-16,18-19H2,(H,30,33)/t22-,23?/m1/s1
InChIKeyDXXJNCXNGIWWDM-WTQRLHSKSA-N
XLogP4.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 134288526
(3R)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide
CID 134288478
1-(4-chlorophenyl)-N-[1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123839172
(3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 134288513
(2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide
CID 144839968
N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide
CID 122534476
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
CID 118058077
1-(3,4-dichlorobenzoyl)-N-[1-(dimethylamino)-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 55952518
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058054
N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide
CID 122555710
N-[1-(azepan-1-yl)-3-(3,4-dichlorophenyl)propan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 10277951
(1-benzoylpiperidin-4-yl)-[4-(2-chlorophenoxy)piperidin-1-yl]methanone
CID 91800796

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 134288553) is (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(NC(Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1)[C@@H]1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is DXXJNCXNGIWWDM-WTQRLHSKSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c29-25-17-20(8-11-26(25)35-24-9-10-24)16-23(19-31-13-4-5-14-31)30-27(33)22-12-15-32(18-22)28(34)21-6-2-1-3-7-21/h1-3,6-8,11,17,22-24H,4-5,9-10,12-16,18-19H2,(H,30,33)/t22-,23?/m1/s1.
What are the key properties of (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 496.05 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134288553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).