N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C31H35F3N6O4 — CID 11433488

IUPACN-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOC[C@@H]1CC(NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)CN1C(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H35F3N6O4/c1-44-19-25-15-24(18-40(25)27(41)17-38-29(42)20-4-2-5-22(14-20)31(32,33)34)39-23-8-10-30(43,11-9-23)26-7-6-21(16-37-26)28-35-12-3-13-36-28/h2-7,12-14,16,23-25,39,43H,8-11,15,17-19H2,1H3,(H,38,42)/t23?,24?,25-,30?/m0/s1
InChIKeyBYHSDCIJESNRCO-ZFDHJFEHSA-N
MW612.65 g/mol
LogP3.32
Rot. Bonds9

About N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11433488) has the molecular formula C31H35F3N6O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11433488
Molecular FormulaC31H35F3N6O4
Molecular Weight612.65 g/mol
Exact Mass612.27
IUPAC NameN-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOC[C@@H]1CC(NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)CN1C(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H35F3N6O4/c1-44-19-25-15-24(18-40(25)27(41)17-38-29(42)20-4-2-5-22(14-20)31(32,33)34)39-23-8-10-30(43,11-9-23)26-7-6-21(16-37-26)28-35-12-3-13-36-28/h2-7,12-14,16,23-25,39,43H,8-11,15,17-19H2,1H3,(H,38,42)/t23?,24?,25-,30?/m0/s1
InChIKeyBYHSDCIJESNRCO-ZFDHJFEHSA-N
XLogP3.32
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11433488) is N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COC[C@@H]1CC(NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)CN1C(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BYHSDCIJESNRCO-ZFDHJFEHSA-N. The full InChI is InChI=1S/C31H35F3N6O4/c1-44-19-25-15-24(18-40(25)27(41)17-38-29(42)20-4-2-5-22(14-20)31(32,33)34)39-23-8-10-30(43,11-9-23)26-7-6-21(16-37-26)28-35-12-3-13-36-28/h2-7,12-14,16,23-25,39,43H,8-11,15,17-19H2,1H3,(H,38,42)/t23?,24?,25-,30?/m0/s1.
What are the key properties of N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 612.65 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11433488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).