1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C24H26Cl2F3N5O2 — CID 59448302

IUPAC1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](CNc3ncc(C(F)(F)F)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C24H26Cl2F3N5O2/c1-14(35)33-6-4-15(5-7-33)22(36)34-12-17(19(13-34)16-2-3-20(25)21(26)8-16)9-30-23-31-10-18(11-32-23)24(27,28)29/h2-3,8,10-11,15,17,19H,4-7,9,12-13H2,1H3,(H,30,31,32)/t17-,19+/m0/s1
InChIKeyJWVZXNZWBOVPJJ-PKOBYXMFSA-N
MW544.41 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 59448302) has the molecular formula C24H26Cl2F3N5O2 and a molecular weight of 544.41 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID59448302
Molecular FormulaC24H26Cl2F3N5O2
Molecular Weight544.41 g/mol
Exact Mass543.14
IUPAC Name1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](CNc3ncc(C(F)(F)F)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C24H26Cl2F3N5O2/c1-14(35)33-6-4-15(5-7-33)22(36)34-12-17(19(13-34)16-2-3-20(25)21(26)8-16)9-30-23-31-10-18(11-32-23)24(27,28)29/h2-3,8,10-11,15,17,19H,4-7,9,12-13H2,1H3,(H,30,31,32)/t17-,19+/m0/s1
InChIKeyJWVZXNZWBOVPJJ-PKOBYXMFSA-N
XLogP4.71
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 59448302) is 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2C[C@H](CNc3ncc(C(F)(F)F)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is JWVZXNZWBOVPJJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H26Cl2F3N5O2/c1-14(35)33-6-4-15(5-7-33)22(36)34-12-17(19(13-34)16-2-3-20(25)21(26)8-16)9-30-23-31-10-18(11-32-23)24(27,28)29/h2-3,8,10-11,15,17,19H,4-7,9,12-13H2,1H3,(H,30,31,32)/t17-,19+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 544.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59448302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).