N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C23H18ClF3N4O3 — CID 66792381

IUPACN-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Oc3ccc(Cl)cc3C(F)(F)F)cc2)CC1)c1cncnc1
InChIInChI=1S/C23H18ClF3N4O3/c24-16-3-6-19(18(9-16)23(25,26)27)34-17-4-1-14(2-5-17)10-30-21(33)22(7-8-22)31-20(32)15-11-28-13-29-12-15/h1-6,9,11-13H,7-8,10H2,(H,30,33)(H,31,32)
InChIKeyHCUSAVYFEZGQQD-UHFFFAOYSA-N
MW490.87 g/mol
LogP4.52
Rot. Bonds7

About N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 66792381) has the molecular formula C23H18ClF3N4O3 and a molecular weight of 490.87 g/mol. Its IUPAC name is N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID66792381
Molecular FormulaC23H18ClF3N4O3
Molecular Weight490.87 g/mol
Exact Mass490.10
IUPAC NameN-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Oc3ccc(Cl)cc3C(F)(F)F)cc2)CC1)c1cncnc1
InChIInChI=1S/C23H18ClF3N4O3/c24-16-3-6-19(18(9-16)23(25,26)27)34-17-4-1-14(2-5-17)10-30-21(33)22(7-8-22)31-20(32)15-11-28-13-29-12-15/h1-6,9,11-13H,7-8,10H2,(H,30,33)(H,31,32)
InChIKeyHCUSAVYFEZGQQD-UHFFFAOYSA-N
XLogP4.52
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 58487821
N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 89198786
N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854450
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854465
N-[1-[[3-chloro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854591
N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 71024524
CID 87152874
CID 87152874
N-[1-[[4-(4-carbamoylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232411

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 66792381) is N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is O=C(NC1(C(=O)NCc2ccc(Oc3ccc(Cl)cc3C(F)(F)F)cc2)CC1)c1cncnc1.
What is the InChIKey of N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is HCUSAVYFEZGQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O3/c24-16-3-6-19(18(9-16)23(25,26)27)34-17-4-1-14(2-5-17)10-30-21(33)22(7-8-22)31-20(32)15-11-28-13-29-12-15/h1-6,9,11-13H,7-8,10H2,(H,30,33)(H,31,32).
What are the key properties of N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 490.87 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 66792381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).