1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C30H44F3N5O2 — CID 89045109

IUPAC1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCCC(/C(=N/C)c1cc(F)c(F)cc1F)=C(\CCC1CC1)NC(=O)N[C@H](C(=O)N1CCC(N(C)C)C1)C(C)(C)C
InChIInChI=1S/C30H44F3N5O2/c1-8-20(26(34-5)21-15-23(32)24(33)16-22(21)31)25(12-11-18-9-10-18)35-29(40)36-27(30(2,3)4)28(39)38-14-13-19(17-38)37(6)7/h15-16,18-19,27H,8-14,17H2,1-7H3,(H2,35,36,40)/b25-20-,34-26-/t19?,27-/m1/s1
InChIKeyXCNGKYZPDBGRJE-FBADHWDWSA-N
MW563.71 g/mol
LogP5.25
Rot. Bonds10

About 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 89045109) has the molecular formula C30H44F3N5O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID89045109
Molecular FormulaC30H44F3N5O2
Molecular Weight563.71 g/mol
Exact Mass563.34
IUPAC Name1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCCC(/C(=N/C)c1cc(F)c(F)cc1F)=C(\CCC1CC1)NC(=O)N[C@H](C(=O)N1CCC(N(C)C)C1)C(C)(C)C
InChIInChI=1S/C30H44F3N5O2/c1-8-20(26(34-5)21-15-23(32)24(33)16-22(21)31)25(12-11-18-9-10-18)35-29(40)36-27(30(2,3)4)28(39)38-14-13-19(17-38)37(6)7/h15-16,18-19,27H,8-14,17H2,1-7H3,(H2,35,36,40)/b25-20-,34-26-/t19?,27-/m1/s1
InChIKeyXCNGKYZPDBGRJE-FBADHWDWSA-N
XLogP5.25
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 89045109) is 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is CCC(/C(=N/C)c1cc(F)c(F)cc1F)=C(\CCC1CC1)NC(=O)N[C@H](C(=O)N1CCC(N(C)C)C1)C(C)(C)C.
What is the InChIKey of 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is XCNGKYZPDBGRJE-FBADHWDWSA-N. The full InChI is InChI=1S/C30H44F3N5O2/c1-8-20(26(34-5)21-15-23(32)24(33)16-22(21)31)25(12-11-18-9-10-18)35-29(40)36-27(30(2,3)4)28(39)38-14-13-19(17-38)37(6)7/h15-16,18-19,27H,8-14,17H2,1-7H3,(H2,35,36,40)/b25-20-,34-26-/t19?,27-/m1/s1.
What are the key properties of 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 563.71 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-cyclopropyl-4-[N-methyl-C-(2,4,5-trifluorophenyl)carbonimidoyl]hex-3-en-3-yl]-3-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 89045109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).