N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide

C31H27F5N4O2 — CID 175590801

IUPACN-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)Nc2ccc(-c3c(-c4cc(F)ccc4F)ccnc3C3CCOCC3C(F)(F)F)cc2)cn1
InChIInChI=1S/C31H27F5N4O2/c1-17(2)29-38-14-19(15-39-29)30(41)40-21-6-3-18(4-7-21)27-22(24-13-20(32)5-8-26(24)33)9-11-37-28(27)23-10-12-42-16-25(23)31(34,35)36/h3-9,11,13-15,17,23,25H,10,12,16H2,1-2H3,(H,40,41)
InChIKeyAYIAQDUTHUVWMW-UHFFFAOYSA-N
MW582.57 g/mol
LogP7.54
Rot. Bonds6

About N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide

N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 175590801) has the molecular formula C31H27F5N4O2 and a molecular weight of 582.57 g/mol. Its IUPAC name is N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID175590801
Molecular FormulaC31H27F5N4O2
Molecular Weight582.57 g/mol
Exact Mass582.21
IUPAC NameN-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)Nc2ccc(-c3c(-c4cc(F)ccc4F)ccnc3C3CCOCC3C(F)(F)F)cc2)cn1
InChIInChI=1S/C31H27F5N4O2/c1-17(2)29-38-14-19(15-39-29)30(41)40-21-6-3-18(4-7-21)27-22(24-13-20(32)5-8-26(24)33)9-11-37-28(27)23-10-12-42-16-25(23)31(34,35)36/h3-9,11,13-15,17,23,25H,10,12,16H2,1-2H3,(H,40,41)
InChIKeyAYIAQDUTHUVWMW-UHFFFAOYSA-N
XLogP7.54
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide (CID 175590801) is N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide is CC(C)c1ncc(C(=O)Nc2ccc(-c3c(-c4cc(F)ccc4F)ccnc3C3CCOCC3C(F)(F)F)cc2)cn1.
What is the InChIKey of N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is AYIAQDUTHUVWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N4O2/c1-17(2)29-38-14-19(15-39-29)30(41)40-21-6-3-18(4-7-21)27-22(24-13-20(32)5-8-26(24)33)9-11-37-28(27)23-10-12-42-16-25(23)31(34,35)36/h3-9,11,13-15,17,23,25H,10,12,16H2,1-2H3,(H,40,41).
What are the key properties of N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide?
N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 582.57 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 175590801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).