3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline

C28H27ClF6N6O2 — CID 176865855

IUPAC3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OCC5(C(F)F)CCC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CCO3)c1
InChIInChI=1S/C28H27ClF6N6O2/c29-15-9-12(36)8-14(19(15)28(33,34)35)21-20(30)22-18-23(40-26(39-22)43-11-27(25(31)32)5-1-6-27)41-10-13-2-3-16(37-13)17(41)4-7-42-24(18)38-21/h8-9,13,16-17,25,37H,1-7,10-11,36H2/t13-,16+,17-/m1/s1
InChIKeyGGGOCCXETGJKRF-XOKHGSTOSA-N
MW629.01 g/mol
LogP5.99
Rot. Bonds5

About 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline

3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline (PubChem CID 176865855) has the molecular formula C28H27ClF6N6O2 and a molecular weight of 629.01 g/mol. Its IUPAC name is 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
PubChem CID176865855
Molecular FormulaC28H27ClF6N6O2
Molecular Weight629.01 g/mol
Exact Mass628.18
IUPAC Name3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OCC5(C(F)F)CCC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CCO3)c1
InChIInChI=1S/C28H27ClF6N6O2/c29-15-9-12(36)8-14(19(15)28(33,34)35)21-20(30)22-18-23(40-26(39-22)43-11-27(25(31)32)5-1-6-27)41-10-13-2-3-16(37-13)17(41)4-7-42-24(18)38-21/h8-9,13,16-17,25,37H,1-7,10-11,36H2/t13-,16+,17-/m1/s1
InChIKeyGGGOCCXETGJKRF-XOKHGSTOSA-N
XLogP5.99
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.01
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline (CID 176865855) is 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline is Nc1cc(Cl)c(C(F)(F)F)c(-c2nc3c4c(nc(OCC5(C(F)F)CCC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CCO3)c1.
What is the InChIKey of 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?
The InChIKey is GGGOCCXETGJKRF-XOKHGSTOSA-N. The full InChI is InChI=1S/C28H27ClF6N6O2/c29-15-9-12(36)8-14(19(15)28(33,34)35)21-20(30)22-18-23(40-26(39-22)43-11-27(25(31)32)5-1-6-27)41-10-13-2-3-16(37-13)17(41)4-7-42-24(18)38-21/h8-9,13,16-17,25,37H,1-7,10-11,36H2/t13-,16+,17-/m1/s1.
What are the key properties of 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline?
3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline has a molecular weight of 629.01 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176865855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).