1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H36F5N5O3 — CID 10031824

IUPAC1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C31H36F5N5O3/c1-4-10-41(11-5-2)29(44)22-13-19(3)12-21(17-22)28(43)39-25(16-20-14-23(32)18-24(33)15-20)26(42)6-8-37-30-38-9-7-27(40-30)31(34,35)36/h7,9,12-15,17-18,25-26,42H,4-6,8,10-11,16H2,1-3H3,(H,39,43)(H,37,38,40)/t25-,26-/m0/s1
InChIKeyRROZLXFSNCXJCV-UIOOFZCWSA-N
MW621.65 g/mol
LogP5.55
Rot. Bonds14

About 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10031824) has the molecular formula C31H36F5N5O3 and a molecular weight of 621.65 g/mol. Its IUPAC name is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10031824
Molecular FormulaC31H36F5N5O3
Molecular Weight621.65 g/mol
Exact Mass621.27
IUPAC Name1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C31H36F5N5O3/c1-4-10-41(11-5-2)29(44)22-13-19(3)12-21(17-22)28(43)39-25(16-20-14-23(32)18-24(33)15-20)26(42)6-8-37-30-38-9-7-27(40-30)31(34,35)36/h7,9,12-15,17-18,25-26,42H,4-6,8,10-11,16H2,1-3H3,(H,39,43)(H,37,38,40)/t25-,26-/m0/s1
InChIKeyRROZLXFSNCXJCV-UIOOFZCWSA-N
XLogP5.55
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10031824) is 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is RROZLXFSNCXJCV-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H36F5N5O3/c1-4-10-41(11-5-2)29(44)22-13-19(3)12-21(17-22)28(43)39-25(16-20-14-23(32)18-24(33)15-20)26(42)6-8-37-30-38-9-7-27(40-30)31(34,35)36/h7,9,12-15,17-18,25-26,42H,4-6,8,10-11,16H2,1-3H3,(H,39,43)(H,37,38,40)/t25-,26-/m0/s1.
What are the key properties of 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 621.65 g/mol, XLogP of 5.55, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10031824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).