trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide

C28H37N3O2 — CID 24891472

IUPACtrans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@@H]1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C
InChIInChI=1S/C28H37N3O2/c1-20(2)31(21(3)4)28(33)25-19-24(25)27(32)30-17-15-29(16-18-30)26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21,24-26H,15-19H2,1-4H3/t24-,25-/m0/s1
InChIKeyOABKDOJVQNVYRJ-DQEYMECFSA-N
MW447.62 g/mol
LogP4.20
Rot. Bonds7

About trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide (PubChem CID 24891472) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
PubChem CID24891472
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Nametrans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@@H]1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C
InChIInChI=1S/C28H37N3O2/c1-20(2)31(21(3)4)28(33)25-19-24(25)27(32)30-17-15-29(16-18-30)26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21,24-26H,15-19H2,1-4H3/t24-,25-/m0/s1
InChIKeyOABKDOJVQNVYRJ-DQEYMECFSA-N
XLogP4.20
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[2-(3-methylpiperidine-1-carbonyl)cyclopropyl]methanone
CID 24891624
(4-benzhydrylpiperazin-1-yl)-[2-(4-morpholin-4-ylpiperazine-1-carbonyl)cyclopropyl]methanone
CID 24891233
[2-(4-benzhydrylpiperazine-1-carbonyl)cyclopropyl]-[4-[(4-methylcyclohexyl)methyl]piperazin-1-yl]methanone
CID 24891377
3-(4-benzhydrylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862936
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
N-benzyl-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131864
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
(1-benzhydrylazetidin-3-yl)-piperidin-1-ylmethanone
CID 131875139
(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924391

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide (CID 24891472) is trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide is CC(C)N(C(=O)[C@H]1C[C@@H]1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C.
What is the InChIKey of trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide?
The InChIKey is OABKDOJVQNVYRJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-20(2)31(21(3)4)28(33)25-19-24(25)27(32)30-17-15-29(16-18-30)26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21,24-26H,15-19H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24891472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).