(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide

C25H36F3N5O2 — CID 137176727

IUPAC(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide
SMILESC[C@H]1C[C@H](N2CC(C)(C)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H36F3N5O2/c1-15-11-18(33-13-23(2,3)14-33)9-10-20(15)31-12-19(22(30)34)21(29)32-17-7-5-16(6-8-17)24(4,35)25(26,27)28/h5-8,12,15,18,20,31,35H,9-11,13-14H2,1-4H3,(H2,29,32)(H2,30,34)/b19-12+/t15-,18+,20-,24+/m0/s1
InChIKeyQZJKLSJCUQEKLJ-SMZGGQIKSA-N
MW495.59 g/mol
LogP3.30
Rot. Bonds7

About (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176727) has the molecular formula C25H36F3N5O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176727
Molecular FormulaC25H36F3N5O2
Molecular Weight495.59 g/mol
Exact Mass495.28
IUPAC Name(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide
SMILESC[C@H]1C[C@H](N2CC(C)(C)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H36F3N5O2/c1-15-11-18(33-13-23(2,3)14-33)9-10-20(15)31-12-19(22(30)34)21(29)32-17-7-5-16(6-8-17)24(4,35)25(26,27)28/h5-8,12,15,18,20,31,35H,9-11,13-14H2,1-4H3,(H2,29,32)(H2,30,34)/b19-12+/t15-,18+,20-,24+/m0/s1
InChIKeyQZJKLSJCUQEKLJ-SMZGGQIKSA-N
XLogP3.30
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide (CID 137176727) is (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide is C[C@H]1C[C@H](N2CC(C)(C)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc([C@@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is QZJKLSJCUQEKLJ-SMZGGQIKSA-N. The full InChI is InChI=1S/C25H36F3N5O2/c1-15-11-18(33-13-23(2,3)14-33)9-10-20(15)31-12-19(22(30)34)21(29)32-17-7-5-16(6-8-17)24(4,35)25(26,27)28/h5-8,12,15,18,20,31,35H,9-11,13-14H2,1-4H3,(H2,29,32)(H2,30,34)/b19-12+/t15-,18+,20-,24+/m0/s1.
What are the key properties of (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 495.59 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).