[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C24H30ClF3N6O — CID 130444784

IUPAC[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)N(N)c1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1N
InChIInChI=1S/C24H30ClF3N6O/c1-15(18-6-4-16(25)13-19(18)24(26,27)28)34(30)22-14-17(5-7-20(22)29)32-9-11-33(12-10-32)23(35)21-3-2-8-31-21/h4-7,13-15,21,31H,2-3,8-12,29-30H2,1H3/t15-,21-/m1/s1
InChIKeySBACLXVRMCDXQW-QVKFZJNVSA-N
MW510.99 g/mol
LogP3.78
Rot. Bonds5

About [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 130444784) has the molecular formula C24H30ClF3N6O and a molecular weight of 510.99 g/mol. Its IUPAC name is [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID130444784
Molecular FormulaC24H30ClF3N6O
Molecular Weight510.99 g/mol
Exact Mass510.21
IUPAC Name[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)N(N)c1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1N
InChIInChI=1S/C24H30ClF3N6O/c1-15(18-6-4-16(25)13-19(18)24(26,27)28)34(30)22-14-17(5-7-20(22)29)32-9-11-33(12-10-32)23(35)21-3-2-8-31-21/h4-7,13-15,21,31H,2-3,8-12,29-30H2,1H3/t15-,21-/m1/s1
InChIKeySBACLXVRMCDXQW-QVKFZJNVSA-N
XLogP3.78
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490887
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883
[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444982
[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581669
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 123302205
4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
CID 68721294
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 169253416
[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490866
4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]benzamide;dihydrochloride
CID 119890505
[4-(4-fluorophenyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119827491
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
CID 113080057

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 130444784) is [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is C[C@H](c1ccc(Cl)cc1C(F)(F)F)N(N)c1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1N.
What is the InChIKey of [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is SBACLXVRMCDXQW-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H30ClF3N6O/c1-15(18-6-4-16(25)13-19(18)24(26,27)28)34(30)22-14-17(5-7-20(22)29)32-9-11-33(12-10-32)23(35)21-3-2-8-31-21/h4-7,13-15,21,31H,2-3,8-12,29-30H2,1H3/t15-,21-/m1/s1.
What are the key properties of [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 510.99 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 130444784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).