N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H30F3N5O3 — CID 70953491

IUPACN-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C1CC=C(c2ccc(-c3ncco3)cn2)CC1)[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H30F3N5O3/c1-36(23-8-5-19(6-9-23)25-10-7-21(16-34-25)28-33-12-14-40-28)24-11-13-37(18-24)26(38)17-35-27(39)20-3-2-4-22(15-20)29(30,31)32/h2-5,7,10,12,14-16,23-24H,6,8-9,11,13,17-18H2,1H3,(H,35,39)/t23?,24-/m0/s1
InChIKeyGRFPKSIJFOJBKS-CGAIIQECSA-N
MW553.59 g/mol
LogP4.65
Rot. Bonds7

About N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 70953491) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID70953491
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC NameN-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C1CC=C(c2ccc(-c3ncco3)cn2)CC1)[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H30F3N5O3/c1-36(23-8-5-19(6-9-23)25-10-7-21(16-34-25)28-33-12-14-40-28)24-11-13-37(18-24)26(38)17-35-27(39)20-3-2-4-22(15-20)29(30,31)32/h2-5,7,10,12,14-16,23-24H,6,8-9,11,13,17-18H2,1H3,(H,35,39)/t23?,24-/m0/s1
InChIKeyGRFPKSIJFOJBKS-CGAIIQECSA-N
XLogP4.65
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 70953491) is N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CN(C1CC=C(c2ccc(-c3ncco3)cn2)CC1)[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GRFPKSIJFOJBKS-CGAIIQECSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-36(23-8-5-19(6-9-23)25-10-7-21(16-34-25)28-33-12-14-40-28)24-11-13-37(18-24)26(38)17-35-27(39)20-3-2-4-22(15-20)29(30,31)32/h2-5,7,10,12,14-16,23-24H,6,8-9,11,13,17-18H2,1H3,(H,35,39)/t23?,24-/m0/s1.
What are the key properties of N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 553.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[methyl-[4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70953491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).