1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea

C24H31F4N3O — CID 123185972

IUPAC1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
SMILESCCC1C=CC=C(CN2CCC(N(CC)C(=O)NC3C=CC=C(C(F)(F)F)C3F)C2)C=C1
InChIInChI=1S/C24H31F4N3O/c1-3-17-7-5-8-18(12-11-17)15-30-14-13-19(16-30)31(4-2)23(32)29-21-10-6-9-20(22(21)25)24(26,27)28/h5-12,17,19,21-22H,3-4,13-16H2,1-2H3,(H,29,32)
InChIKeyNZYYHDPRJZZQAQ-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.94
Rot. Bonds6

About 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea

1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea (PubChem CID 123185972) has the molecular formula C24H31F4N3O and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
PubChem CID123185972
Molecular FormulaC24H31F4N3O
Molecular Weight453.52 g/mol
Exact Mass453.24
IUPAC Name1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
SMILESCCC1C=CC=C(CN2CCC(N(CC)C(=O)NC3C=CC=C(C(F)(F)F)C3F)C2)C=C1
InChIInChI=1S/C24H31F4N3O/c1-3-17-7-5-8-18(12-11-17)15-30-14-13-19(16-30)31(4-2)23(32)29-21-10-6-9-20(22(21)25)24(26,27)28/h5-12,17,19,21-22H,3-4,13-16H2,1-2H3,(H,29,32)
InChIKeyNZYYHDPRJZZQAQ-UHFFFAOYSA-N
XLogP4.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The IUPAC name of 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea (CID 123185972) is 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea.
What is the SMILES notation for 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The canonical SMILES for 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea is CCC1C=CC=C(CN2CCC(N(CC)C(=O)NC3C=CC=C(C(F)(F)F)C3F)C2)C=C1.
What is the InChIKey of 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
The InChIKey is NZYYHDPRJZZQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N3O/c1-3-17-7-5-8-18(12-11-17)15-30-14-13-19(16-30)31(4-2)23(32)29-21-10-6-9-20(22(21)25)24(26,27)28/h5-12,17,19,21-22H,3-4,13-16H2,1-2H3,(H,29,32).
What are the key properties of 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea?
1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea has a molecular weight of 453.52 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[1-[(5-ethylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-3-yl]-3-[6-fluoro-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea is sourced from PubChem (CID 123185972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).