(E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C31H35F3N2O3 — CID 70220907

IUPAC(E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C31H35F3N2O3/c1-35(28(38)10-7-20-3-2-4-23(15-20)31(32,33)34)24-11-12-30(39)27-16-22-8-9-25(37)17-26(22)29(30,18-24)13-14-36(27)19-21-5-6-21/h2-4,7-10,15,17,21,24,27,37,39H,5-6,11-14,16,18-19H2,1H3/b10-7+/t24?,27-,29-,30-/m1/s1
InChIKeyRNZORFHIOUIAAH-AOVBDNTDSA-N
MW540.63 g/mol
LogP5.14
Rot. Bonds5

About (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70220907) has the molecular formula C31H35F3N2O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID70220907
Molecular FormulaC31H35F3N2O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Name(E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C31H35F3N2O3/c1-35(28(38)10-7-20-3-2-4-23(15-20)31(32,33)34)24-11-12-30(39)27-16-22-8-9-25(37)17-26(22)29(30,18-24)13-14-36(27)19-21-5-6-21/h2-4,7-10,15,17,21,24,27,37,39H,5-6,11-14,16,18-19H2,1H3/b10-7+/t24?,27-,29-,30-/m1/s1
InChIKeyRNZORFHIOUIAAH-AOVBDNTDSA-N
XLogP5.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 70220907) is (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1.
What is the InChIKey of (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RNZORFHIOUIAAH-AOVBDNTDSA-N. The full InChI is InChI=1S/C31H35F3N2O3/c1-35(28(38)10-7-20-3-2-4-23(15-20)31(32,33)34)24-11-12-30(39)27-16-22-8-9-25(37)17-26(22)29(30,18-24)13-14-36(27)19-21-5-6-21/h2-4,7-10,15,17,21,24,27,37,39H,5-6,11-14,16,18-19H2,1H3/b10-7+/t24?,27-,29-,30-/m1/s1.
What are the key properties of (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 540.63 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70220907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).