N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H34F3N5O3 — CID 46885029

IUPACN-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(C(=O)N2CCN(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C28H34F3N5O3/c1-20-4-2-6-22(16-20)27(39)36-14-12-34(13-15-36)10-11-35-9-8-24(19-35)33-25(37)18-32-26(38)21-5-3-7-23(17-21)28(29,30)31/h2-7,16-17,24H,8-15,18-19H2,1H3,(H,32,38)(H,33,37)/t24-/m1/s1
InChIKeyNVHAHTZSEKLNOR-XMMPIXPASA-N
MW545.61 g/mol
LogP2.39
Rot. Bonds8

About N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46885029) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46885029
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC NameN-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(C(=O)N2CCN(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C28H34F3N5O3/c1-20-4-2-6-22(16-20)27(39)36-14-12-34(13-15-36)10-11-35-9-8-24(19-35)33-25(37)18-32-26(38)21-5-3-7-23(17-21)28(29,30)31/h2-7,16-17,24H,8-15,18-19H2,1H3,(H,32,38)(H,33,37)/t24-/m1/s1
InChIKeyNVHAHTZSEKLNOR-XMMPIXPASA-N
XLogP2.39
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46885029) is N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1cccc(C(=O)N2CCN(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1.
What is the InChIKey of N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NVHAHTZSEKLNOR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-20-4-2-6-22(16-20)27(39)36-14-12-34(13-15-36)10-11-35-9-8-24(19-35)33-25(37)18-32-26(38)21-5-3-7-23(17-21)28(29,30)31/h2-7,16-17,24H,8-15,18-19H2,1H3,(H,32,38)(H,33,37)/t24-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.61 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46885029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).