N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride

C28H30Cl2F3N3O — CID 90214387

IUPACN-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(C2CC2NC2CCN(c3ccccc3)CC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H28F3N3O.2ClH/c29-28(30,31)21-6-4-5-20(17-21)27(35)33-22-11-9-19(10-12-22)25-18-26(25)32-23-13-15-34(16-14-23)24-7-2-1-3-8-24;;/h1-12,17,23,25-26,32H,13-16,18H2,(H,33,35);2*1H
InChIKeyMFVUXRQWUQTWRU-UHFFFAOYSA-N
MW552.47 g/mol
LogP6.92
Rot. Bonds6

About N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride

N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride (PubChem CID 90214387) has the molecular formula C28H30Cl2F3N3O and a molecular weight of 552.47 g/mol. Its IUPAC name is N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride
PubChem CID90214387
Molecular FormulaC28H30Cl2F3N3O
Molecular Weight552.47 g/mol
Exact Mass551.17
IUPAC NameN-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(C2CC2NC2CCN(c3ccccc3)CC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H28F3N3O.2ClH/c29-28(30,31)21-6-4-5-20(17-21)27(35)33-22-11-9-19(10-12-22)25-18-26(25)32-23-13-15-34(16-14-23)24-7-2-1-3-8-24;;/h1-12,17,23,25-26,32H,13-16,18H2,(H,33,35);2*1H
InChIKeyMFVUXRQWUQTWRU-UHFFFAOYSA-N
XLogP6.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide
CID 90214059
[2-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropyl]carbamic acid
CID 90214126
N-[4-[2-[(1-benzylpiperidin-4-yl)amino]cyclopropyl]phenyl]benzamide
CID 71260436
[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214249
N-[4-(cyclopropanecarbonylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 25275995
N-[4-[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide
CID 90214050
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59401884
N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 42767036
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 71260532
N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42166182
N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 25294988
N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]-3-(trifluoromethyl)benzamide
CID 16801528

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride?
The IUPAC name of N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride (CID 90214387) is N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride?
The canonical SMILES for N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(C2CC2NC2CCN(c3ccccc3)CC2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride?
The InChIKey is MFVUXRQWUQTWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O.2ClH/c29-28(30,31)21-6-4-5-20(17-21)27(35)33-22-11-9-19(10-12-22)25-18-26(25)32-23-13-15-34(16-14-23)24-7-2-1-3-8-24;;/h1-12,17,23,25-26,32H,13-16,18H2,(H,33,35);2*1H.
What are the key properties of N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride?
N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride has a molecular weight of 552.47 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride is sourced from PubChem (CID 90214387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).