N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide

C24H25ClN4O3 — CID 69419072

IUPACN-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NC(=O)c3ccccc3)ccc2Cl)N1
InChIInChI=1S/C24H25ClN4O3/c25-20-10-8-17(28-23(30)16-5-2-1-3-6-16)13-22(20)32-15-18-9-11-21(27-18)24(31)29-12-4-7-19(29)14-26/h1-3,5-6,8,10,13,18-19,21,27H,4,7,9,11-12,15H2,(H,28,30)/t18-,19+,21+/m1/s1
InChIKeyRXPRZHPHNYSCCJ-DYXWJJEUSA-N
MW452.94 g/mol
LogP3.61
Rot. Bonds6

About N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide

N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide (PubChem CID 69419072) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide
PubChem CID69419072
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NC(=O)c3ccccc3)ccc2Cl)N1
InChIInChI=1S/C24H25ClN4O3/c25-20-10-8-17(28-23(30)16-5-2-1-3-6-16)13-22(20)32-15-18-9-11-21(27-18)24(31)29-12-4-7-19(29)14-26/h1-3,5-6,8,10,13,18-19,21,27H,4,7,9,11-12,15H2,(H,28,30)/t18-,19+,21+/m1/s1
InChIKeyRXPRZHPHNYSCCJ-DYXWJJEUSA-N
XLogP3.61
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69418394
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide
CID 69418388
1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
CID 11397950
1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90992435
(2S)-1-[(2S,5R)-5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11705711
1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91433438
5-(2-cyanopyrrolidine-1-carbonyl)-N-phenylpyrrolidine-2-carboxamide
CID 73033242
(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11703662
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
N-[3-chloro-4-[(6-methylpiperidin-2-yl)methoxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 175429025
N-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]benzamide
CID 11667534
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3-cyanobenzamide
CID 9328320

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide?
The IUPAC name of N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide (CID 69419072) is N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide.
What is the SMILES notation for N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide?
The canonical SMILES for N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NC(=O)c3ccccc3)ccc2Cl)N1.
What is the InChIKey of N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide?
The InChIKey is RXPRZHPHNYSCCJ-DYXWJJEUSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c25-20-10-8-17(28-23(30)16-5-2-1-3-6-16)13-22(20)32-15-18-9-11-21(27-18)24(31)29-12-4-7-19(29)14-26/h1-3,5-6,8,10,13,18-19,21,27H,4,7,9,11-12,15H2,(H,28,30)/t18-,19+,21+/m1/s1.
What are the key properties of N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide?
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide has a molecular weight of 452.94 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide is sourced from PubChem (CID 69419072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).